N-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide

C180H221F4N35O7S7 — CID 165002952

IUPACN-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCc1cc(CCNC(=O)c2sc3nc(C)ccc3c2NC)ccc1N1[C@@H]2CC[C@H]1CNC2.CCc1nc2sc(C(=O)NCCc3ccc(N4C[C@H]5CC[C@@H](C4)N5)cc3)c(NC)c2c(C(F)(F)F)c1C.CCc1nc2sc(C(=O)NCCc3ccc(N4C[C@H]5CC[C@@H](C4)N5)cc3)c(NC)c2cc1C.CNc1c(C(=O)NCCc2ccc(N3C[C@H]4CC[C@@H](C3)N4)c(C)c2)sc2nc(C)ccc12.CNc1c(C(=O)NCCc2ccc(N3C[C@H]4CC[C@@H](C3)N4)c(C3CC3)c2)sc2nc(C)ccc12.CNc1c(C(=O)NCCc2ccc(N3C[C@H]4CC[C@@H](C3)N4)cc2)sc2nc(C)c(C)cc12.CNc1c(C(=O)NCCc2ccc(N3C[C@H]4CC[C@@H](C3)N4)cc2)sc2nc(C)c(F)cc12
InChIInChI=1S/C27H32F3N5OS.C27H33N5OS.2C26H33N5OS.2C25H31N5OS.C24H28FN5OS/c1-4-20-15(2)22(27(28,29)30)21-23(31-3)24(37-26(21)34-20)25(36)32-12-11-16-5-9-19(10-6-16)35-13-17-7-8-18(14-35)33-17;1-16-3-9-21-24(28-2)25(34-27(21)30-16)26(33)29-12-11-17-4-10-23(22(13-17)18-5-6-18)32-14-19-7-8-20(15-32)31-19;1-4-22-16(2)13-21-23(27-3)24(33-26(21)30-22)25(32)28-12-11-17-5-9-20(10-6-17)31-14-18-7-8-19(15-31)29-18;1-4-18-13-17(6-10-22(18)31-19-7-8-20(31)15-28-14-19)11-12-29-25(32)24-23(27-3)21-9-5-16(2)30-26(21)33-24;1-15-12-21-22(26-3)23(32-25(21)28-16(15)2)24(31)27-11-10-17-4-8-20(9-5-17)30-13-18-6-7-19(14-30)29-18;1-15-12-17(5-9-21(15)30-13-18-6-7-19(14-30)29-18)10-11-27-24(31)23-22(26-3)20-8-4-16(2)28-25(20)32-23;1-14-20(25)11-19-21(26-2)22(32-24(19)28-14)23(31)27-10-9-15-3-7-18(8-4-15)30-12-16-5-6-17(13-30)29-16/h5-6,9-10,17-18,31,33H,4,7-8,11-14H2,1-3H3,(H,32,36);3-4,9-10,13,18-20,28,31H,5-8,11-12,14-15H2,1-2H3,(H,29,33);5-6,9-10,13,18-19,27,29H,4,7-8,11-12,14-15H2,1-3H3,(H,28,32);5-6,9-10,13,19-20,27-28H,4,7-8,11-12,14-15H2,1-3H3,(H,29,32);2*4-5,8-9,12,18-19,26,29H,6-7,10-11,13-14H2,1-3H3,(H,27,31);3-4,7-8,11,16-17,26,29H,5-6,9-10,12-13H2,1-2H3,(H,27,31)/t17-,18+;19-,20+;18-,19+;19-,20+;2*18-,19+;16-,17+
InChIKeyINJMJEYQWIPALH-ZFNQSHLMSA-N
MW3287.45 g/mol
LogP29.26
Rot. Bonds46

About N-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide

N-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 165002952) has the molecular formula C180H221F4N35O7S7 and a molecular weight of 3287.45 g/mol. Its IUPAC name is N-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID165002952
Molecular FormulaC180H221F4N35O7S7
Molecular Weight3287.45 g/mol
Exact Mass3284.60
IUPAC NameN-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCc1cc(CCNC(=O)c2sc3nc(C)ccc3c2NC)ccc1N1[C@@H]2CC[C@H]1CNC2.CCc1nc2sc(C(=O)NCCc3ccc(N4C[C@H]5CC[C@@H](C4)N5)cc3)c(NC)c2c(C(F)(F)F)c1C.CCc1nc2sc(C(=O)NCCc3ccc(N4C[C@H]5CC[C@@H](C4)N5)cc3)c(NC)c2cc1C.CNc1c(C(=O)NCCc2ccc(N3C[C@H]4CC[C@@H](C3)N4)c(C)c2)sc2nc(C)ccc12.CNc1c(C(=O)NCCc2ccc(N3C[C@H]4CC[C@@H](C3)N4)c(C3CC3)c2)sc2nc(C)ccc12.CNc1c(C(=O)NCCc2ccc(N3C[C@H]4CC[C@@H](C3)N4)cc2)sc2nc(C)c(C)cc12.CNc1c(C(=O)NCCc2ccc(N3C[C@H]4CC[C@@H](C3)N4)cc2)sc2nc(C)c(F)cc12
InChIInChI=1S/C27H32F3N5OS.C27H33N5OS.2C26H33N5OS.2C25H31N5OS.C24H28FN5OS/c1-4-20-15(2)22(27(28,29)30)21-23(31-3)24(37-26(21)34-20)25(36)32-12-11-16-5-9-19(10-6-16)35-13-17-7-8-18(14-35)33-17;1-16-3-9-21-24(28-2)25(34-27(21)30-16)26(33)29-12-11-17-4-10-23(22(13-17)18-5-6-18)32-14-19-7-8-20(15-32)31-19;1-4-22-16(2)13-21-23(27-3)24(33-26(21)30-22)25(32)28-12-11-17-5-9-20(10-6-17)31-14-18-7-8-19(15-31)29-18;1-4-18-13-17(6-10-22(18)31-19-7-8-20(31)15-28-14-19)11-12-29-25(32)24-23(27-3)21-9-5-16(2)30-26(21)33-24;1-15-12-21-22(26-3)23(32-25(21)28-16(15)2)24(31)27-11-10-17-4-8-20(9-5-17)30-13-18-6-7-19(14-30)29-18;1-15-12-17(5-9-21(15)30-13-18-6-7-19(14-30)29-18)10-11-27-24(31)23-22(26-3)20-8-4-16(2)28-25(20)32-23;1-14-20(25)11-19-21(26-2)22(32-24(19)28-14)23(31)27-10-9-15-3-7-18(8-4-15)30-12-16-5-6-17(13-30)29-16/h5-6,9-10,17-18,31,33H,4,7-8,11-14H2,1-3H3,(H,32,36);3-4,9-10,13,18-20,28,31H,5-8,11-12,14-15H2,1-2H3,(H,29,33);5-6,9-10,13,18-19,27,29H,4,7-8,11-12,14-15H2,1-3H3,(H,28,32);5-6,9-10,13,19-20,27-28H,4,7-8,11-12,14-15H2,1-3H3,(H,29,32);2*4-5,8-9,12,18-19,26,29H,6-7,10-11,13-14H2,1-3H3,(H,27,31);3-4,7-8,11,16-17,26,29H,5-6,9-10,12-13H2,1-2H3,(H,27,31)/t17-,18+;19-,20+;18-,19+;19-,20+;2*18-,19+;16-,17+
InChIKeyINJMJEYQWIPALH-ZFNQSHLMSA-N
XLogP29.26
TPSA485.03 Ų
H-Bond Donors21
H-Bond Acceptors42
Rotatable Bonds46
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003287.45
LogP ≤ 529.26
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (CID 165002952) is N-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is CCc1cc(CCNC(=O)c2sc3nc(C)ccc3c2NC)ccc1N1[C@@H]2CC[C@H]1CNC2.CCc1nc2sc(C(=O)NCCc3ccc(N4C[C@H]5CC[C@@H](C4)N5)cc3)c(NC)c2c(C(F)(F)F)c1C.CCc1nc2sc(C(=O)NCCc3ccc(N4C[C@H]5CC[C@@H](C4)N5)cc3)c(NC)c2cc1C.CNc1c(C(=O)NCCc2ccc(N3C[C@H]4CC[C@@H](C3)N4)c(C)c2)sc2nc(C)ccc12.CNc1c(C(=O)NCCc2ccc(N3C[C@H]4CC[C@@H](C3)N4)c(C3CC3)c2)sc2nc(C)ccc12.CNc1c(C(=O)NCCc2ccc(N3C[C@H]4CC[C@@H](C3)N4)cc2)sc2nc(C)c(C)cc12.CNc1c(C(=O)NCCc2ccc(N3C[C@H]4CC[C@@H](C3)N4)cc2)sc2nc(C)c(F)cc12.
What is the InChIKey of N-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is INJMJEYQWIPALH-ZFNQSHLMSA-N. The full InChI is InChI=1S/C27H32F3N5OS.C27H33N5OS.2C26H33N5OS.2C25H31N5OS.C24H28FN5OS/c1-4-20-15(2)22(27(28,29)30)21-23(31-3)24(37-26(21)34-20)25(36)32-12-11-16-5-9-19(10-6-16)35-13-17-7-8-18(14-35)33-17;1-16-3-9-21-24(28-2)25(34-27(21)30-16)26(33)29-12-11-17-4-10-23(22(13-17)18-5-6-18)32-14-19-7-8-20(15-32)31-19;1-4-22-16(2)13-21-23(27-3)24(33-26(21)30-22)25(32)28-12-11-17-5-9-20(10-6-17)31-14-18-7-8-19(15-31)29-18;1-4-18-13-17(6-10-22(18)31-19-7-8-20(31)15-28-14-19)11-12-29-25(32)24-23(27-3)21-9-5-16(2)30-26(21)33-24;1-15-12-21-22(26-3)23(32-25(21)28-16(15)2)24(31)27-11-10-17-4-8-20(9-5-17)30-13-18-6-7-19(14-30)29-18;1-15-12-17(5-9-21(15)30-13-18-6-7-19(14-30)29-18)10-11-27-24(31)23-22(26-3)20-8-4-16(2)28-25(20)32-23;1-14-20(25)11-19-21(26-2)22(32-24(19)28-14)23(31)27-10-9-15-3-7-18(8-4-15)30-12-16-5-6-17(13-30)29-16/h5-6,9-10,17-18,31,33H,4,7-8,11-14H2,1-3H3,(H,32,36);3-4,9-10,13,18-20,28,31H,5-8,11-12,14-15H2,1-2H3,(H,29,33);5-6,9-10,13,18-19,27,29H,4,7-8,11-12,14-15H2,1-3H3,(H,28,32);5-6,9-10,13,19-20,27-28H,4,7-8,11-12,14-15H2,1-3H3,(H,29,32);2*4-5,8-9,12,18-19,26,29H,6-7,10-11,13-14H2,1-3H3,(H,27,31);3-4,7-8,11,16-17,26,29H,5-6,9-10,12-13H2,1-2H3,(H,27,31)/t17-,18+;19-,20+;18-,19+;19-,20+;2*18-,19+;16-,17+.
What are the key properties of N-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
N-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 3287.45 g/mol, XLogP of 29.26, 46 rotatable bonds, 21 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-ethylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-methylphenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-6-ethyl-5-methyl-3-(methylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5-fluoro-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 165002952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).