(2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone

C174H204Cl2F5N39O8 — CID 158858900

IUPAC(2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone
SMILESCN[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cccc(F)n4)nn3cc2C)C1.COc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)c1C.Cc1ccc(F)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(F)cccc3Cl)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(F)cccc3F)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccn3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(-c4ccccc4)n3)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C29H32N6O.C26H33N5O2.C25H30FN5O.C24H27ClFN5O.C24H27F2N5O.C23H27ClN6O.C23H28FN7O/c1-20-14-16-33(18-20)28-21(2)19-35-27(31-28)17-25(32-35)26-13-6-7-15-34(26)29(36)24-12-8-11-23(30-24)22-9-4-3-5-10-22;1-17-11-13-29(15-17)25-18(2)16-31-24(27-25)14-21(28-31)22-9-5-6-12-30(22)26(32)20-8-7-10-23(33-4)19(20)3;1-16-9-11-29(14-16)24-18(3)15-31-23(27-24)13-21(28-31)22-6-4-5-10-30(22)25(32)20-12-19(26)8-7-17(20)2;2*1-15-9-11-29(13-15)23-16(2)14-31-21(27-23)12-19(28-31)20-8-3-4-10-30(20)24(32)22-17(25)6-5-7-18(22)26;1-15-7-10-28(13-15)22-16(2)14-30-21(26-22)12-18(27-30)20-5-3-4-9-29(20)23(31)19-11-17(24)6-8-25-19;1-15-13-31-21(27-22(15)29-11-9-16(14-29)25-2)12-18(28-31)19-7-3-4-10-30(19)23(32)17-6-5-8-20(24)26-17/h3-5,8-12,17,19-20,26H,6-7,13-16,18H2,1-2H3;7-8,10,14,16-17,22H,5-6,9,11-13,15H2,1-4H3;7-8,12-13,15-16,22H,4-6,9-11,14H2,1-3H3;2*5-7,12,14-15,20H,3-4,8-11,13H2,1-2H3;6,8,11-12,14-15,20H,3-5,7,9-10,13H2,1-2H3;5-6,8,12-13,16,19,25H,3-4,7,9-11,14H2,1-2H3/t20-,26-;17-,22-;16-,22-;3*15-,20-;16-,19-/m0000000/s1
InChIKeyJAKGQYOHHTZFNL-RIQOJVNQSA-N
MW3135.71 g/mol
LogP31.19
Rot. Bonds24

About (2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone

(2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone (PubChem CID 158858900) has the molecular formula C174H204Cl2F5N39O8 and a molecular weight of 3135.71 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone
PubChem CID158858900
Molecular FormulaC174H204Cl2F5N39O8
Molecular Weight3135.71 g/mol
Exact Mass3132.61
IUPAC Name(2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone
SMILESCN[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cccc(F)n4)nn3cc2C)C1.COc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)c1C.Cc1ccc(F)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(F)cccc3Cl)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(F)cccc3F)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccn3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(-c4ccccc4)n3)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C29H32N6O.C26H33N5O2.C25H30FN5O.C24H27ClFN5O.C24H27F2N5O.C23H27ClN6O.C23H28FN7O/c1-20-14-16-33(18-20)28-21(2)19-35-27(31-28)17-25(32-35)26-13-6-7-15-34(26)29(36)24-12-8-11-23(30-24)22-9-4-3-5-10-22;1-17-11-13-29(15-17)25-18(2)16-31-24(27-25)14-21(28-31)22-9-5-6-12-30(22)26(32)20-8-7-10-23(33-4)19(20)3;1-16-9-11-29(14-16)24-18(3)15-31-23(27-24)13-21(28-31)22-6-4-5-10-30(22)25(32)20-12-19(26)8-7-17(20)2;2*1-15-9-11-29(13-15)23-16(2)14-31-21(27-23)12-19(28-31)20-8-3-4-10-30(20)24(32)22-17(25)6-5-7-18(22)26;1-15-7-10-28(13-15)22-16(2)14-30-21(26-22)12-18(27-30)20-5-3-4-9-29(20)23(31)19-11-17(24)6-8-25-19;1-15-13-31-21(27-22(15)29-11-9-16(14-29)25-2)12-18(28-31)19-7-3-4-10-30(19)23(32)17-6-5-8-20(24)26-17/h3-5,8-12,17,19-20,26H,6-7,13-16,18H2,1-2H3;7-8,10,14,16-17,22H,5-6,9,11-13,15H2,1-4H3;7-8,12-13,15-16,22H,4-6,9-11,14H2,1-3H3;2*5-7,12,14-15,20H,3-4,8-11,13H2,1-2H3;6,8,11-12,14-15,20H,3-5,7,9-10,13H2,1-2H3;5-6,8,12-13,16,19,25H,3-4,7,9-11,14H2,1-2H3/t20-,26-;17-,22-;16-,22-;3*15-,20-;16-,19-/m0000000/s1
InChIKeyJAKGQYOHHTZFNL-RIQOJVNQSA-N
XLogP31.19
TPSA436.11 Ų
H-Bond Donors1
H-Bond Acceptors40
Rotatable Bonds24
Heavy Atoms228
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003135.71
LogP ≤ 531.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone (CID 158858900) is (2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone is CN[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cccc(F)n4)nn3cc2C)C1.COc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)c1C.Cc1ccc(F)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(F)cccc3Cl)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(F)cccc3F)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccn3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(-c4ccccc4)n3)cc2nc1N1CC[C@H](C)C1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone?
The InChIKey is JAKGQYOHHTZFNL-RIQOJVNQSA-N. The full InChI is InChI=1S/C29H32N6O.C26H33N5O2.C25H30FN5O.C24H27ClFN5O.C24H27F2N5O.C23H27ClN6O.C23H28FN7O/c1-20-14-16-33(18-20)28-21(2)19-35-27(31-28)17-25(32-35)26-13-6-7-15-34(26)29(36)24-12-8-11-23(30-24)22-9-4-3-5-10-22;1-17-11-13-29(15-17)25-18(2)16-31-24(27-25)14-21(28-31)22-9-5-6-12-30(22)26(32)20-8-7-10-23(33-4)19(20)3;1-16-9-11-29(14-16)24-18(3)15-31-23(27-24)13-21(28-31)22-6-4-5-10-30(22)25(32)20-12-19(26)8-7-17(20)2;2*1-15-9-11-29(13-15)23-16(2)14-31-21(27-23)12-19(28-31)20-8-3-4-10-30(20)24(32)22-17(25)6-5-7-18(22)26;1-15-7-10-28(13-15)22-16(2)14-30-21(26-22)12-18(27-30)20-5-3-4-9-29(20)23(31)19-11-17(24)6-8-25-19;1-15-13-31-21(27-22(15)29-11-9-16(14-29)25-2)12-18(28-31)19-7-3-4-10-30(19)23(32)17-6-5-8-20(24)26-17/h3-5,8-12,17,19-20,26H,6-7,13-16,18H2,1-2H3;7-8,10,14,16-17,22H,5-6,9,11-13,15H2,1-4H3;7-8,12-13,15-16,22H,4-6,9-11,14H2,1-3H3;2*5-7,12,14-15,20H,3-4,8-11,13H2,1-2H3;6,8,11-12,14-15,20H,3-5,7,9-10,13H2,1-2H3;5-6,8,12-13,16,19,25H,3-4,7,9-11,14H2,1-2H3/t20-,26-;17-,22-;16-,22-;3*15-,20-;16-,19-/m0000000/s1.
What are the key properties of (2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone?
(2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone has a molecular weight of 3135.71 g/mol, XLogP of 31.19, 24 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-fluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(6-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(6-phenyl-2-pyridinyl)methanone is sourced from PubChem (CID 158858900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).