(1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide

C152H137F5N20O10 — CID 161324382

IUPAC(1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
SMILESCCCc1cc(N)nc(C)c1CNC(=O)c1ccc2c(c1)[C@@H]1O[C@H]2c2ccc(-c3cnc(C)cc3F)cc21.CCc1cc(N)nc(C)c1CNC(=O)c1ccc2c(c1)[C@@H]1O[C@H]2c2ccc(-c3cnc(C)cc3F)cc21.Cc1cc(F)c(-c2ccc3c(c2)[C@H]2O[C@@H]3c3ccc(C(=O)NCc4c(C(C)C)cc(N)nc4C)cc32)cn1.Cc1cc(F)c(-c2ccc3c(c2)[C@H]2O[C@@H]3c3ccc(C(=O)NCc4c(C)cc(N)nc4C)cc32)cn1.Cc1cc(F)c(-c2ccc3c(c2)[C@H]2O[C@@H]3c3ccc(C(=O)NCc4c(C5CC5)cc(N)nc4C)cc32)cn1
InChIInChI=1S/C31H27FN4O2.2C31H29FN4O2.C30H27FN4O2.C29H25FN4O2/c1-15-9-27(32)26(14-34-15)18-5-7-20-23(10-18)30-24-11-19(6-8-21(24)29(20)38-30)31(37)35-13-25-16(2)36-28(33)12-22(25)17-3-4-17;1-15(2)22-12-28(33)36-17(4)25(22)13-35-31(37)19-6-8-21-24(11-19)30-23-10-18(5-7-20(23)29(21)38-30)26-14-34-16(3)9-27(26)32;1-4-5-18-13-28(33)36-17(3)25(18)14-35-31(37)20-7-9-22-24(12-20)30-23-11-19(6-8-21(23)29(22)38-30)26-15-34-16(2)10-27(26)32;1-4-17-12-27(32)35-16(3)24(17)13-34-30(36)19-6-8-21-23(11-19)29-22-10-18(5-7-20(22)28(21)37-29)25-14-33-15(2)9-26(25)31;1-14-8-26(31)34-16(3)23(14)12-33-29(35)18-5-7-20-22(11-18)28-21-10-17(4-6-19(21)27(20)36-28)24-13-32-15(2)9-25(24)30/h5-12,14,17,29-30H,3-4,13H2,1-2H3,(H2,33,36)(H,35,37);5-12,14-15,29-30H,13H2,1-4H3,(H2,33,36)(H,35,37);6-13,15,29-30H,4-5,14H2,1-3H3,(H2,33,36)(H,35,37);5-12,14,28-29H,4,13H2,1-3H3,(H2,32,35)(H,34,36);4-11,13,27-28H,12H2,1-3H3,(H2,31,34)(H,33,35)/t3*29-,30+;28-,29+;27-,28+/m00000/s1
InChIKeyVKONJTLGPKGSFS-DXZYGMSASA-N
MW2498.89 g/mol
LogP28.49
Rot. Bonds25

About (1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide

(1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide (PubChem CID 161324382) has the molecular formula C152H137F5N20O10 and a molecular weight of 2498.89 g/mol. Its IUPAC name is (1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide.

Molecular Properties

Compound Name(1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
PubChem CID161324382
Molecular FormulaC152H137F5N20O10
Molecular Weight2498.89 g/mol
Exact Mass2497.07
IUPAC Name(1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
SMILESCCCc1cc(N)nc(C)c1CNC(=O)c1ccc2c(c1)[C@@H]1O[C@H]2c2ccc(-c3cnc(C)cc3F)cc21.CCc1cc(N)nc(C)c1CNC(=O)c1ccc2c(c1)[C@@H]1O[C@H]2c2ccc(-c3cnc(C)cc3F)cc21.Cc1cc(F)c(-c2ccc3c(c2)[C@H]2O[C@@H]3c3ccc(C(=O)NCc4c(C(C)C)cc(N)nc4C)cc32)cn1.Cc1cc(F)c(-c2ccc3c(c2)[C@H]2O[C@@H]3c3ccc(C(=O)NCc4c(C)cc(N)nc4C)cc32)cn1.Cc1cc(F)c(-c2ccc3c(c2)[C@H]2O[C@@H]3c3ccc(C(=O)NCc4c(C5CC5)cc(N)nc4C)cc32)cn1
InChIInChI=1S/C31H27FN4O2.2C31H29FN4O2.C30H27FN4O2.C29H25FN4O2/c1-15-9-27(32)26(14-34-15)18-5-7-20-23(10-18)30-24-11-19(6-8-21(24)29(20)38-30)31(37)35-13-25-16(2)36-28(33)12-22(25)17-3-4-17;1-15(2)22-12-28(33)36-17(4)25(22)13-35-31(37)19-6-8-21-24(11-19)30-23-10-18(5-7-20(23)29(21)38-30)26-14-34-16(3)9-27(26)32;1-4-5-18-13-28(33)36-17(3)25(18)14-35-31(37)20-7-9-22-24(12-20)30-23-11-19(6-8-21(23)29(22)38-30)26-15-34-16(2)10-27(26)32;1-4-17-12-27(32)35-16(3)24(17)13-34-30(36)19-6-8-21-23(11-19)29-22-10-18(5-7-20(22)28(21)37-29)25-14-33-15(2)9-26(25)31;1-14-8-26(31)34-16(3)23(14)12-33-29(35)18-5-7-20-22(11-18)28-21-10-17(4-6-19(21)27(20)36-28)24-13-32-15(2)9-25(24)30/h5-12,14,17,29-30H,3-4,13H2,1-2H3,(H2,33,36)(H,35,37);5-12,14-15,29-30H,13H2,1-4H3,(H2,33,36)(H,35,37);6-13,15,29-30H,4-5,14H2,1-3H3,(H2,33,36)(H,35,37);5-12,14,28-29H,4,13H2,1-3H3,(H2,32,35)(H,34,36);4-11,13,27-28H,12H2,1-3H3,(H2,31,34)(H,33,35)/t3*29-,30+;28-,29+;27-,28+/m00000/s1
InChIKeyVKONJTLGPKGSFS-DXZYGMSASA-N
XLogP28.49
TPSA450.65 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002498.89
LogP ≤ 528.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze (1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
The IUPAC name of (1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide (CID 161324382) is (1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide.
What is the SMILES notation for (1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
The canonical SMILES for (1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide is CCCc1cc(N)nc(C)c1CNC(=O)c1ccc2c(c1)[C@@H]1O[C@H]2c2ccc(-c3cnc(C)cc3F)cc21.CCc1cc(N)nc(C)c1CNC(=O)c1ccc2c(c1)[C@@H]1O[C@H]2c2ccc(-c3cnc(C)cc3F)cc21.Cc1cc(F)c(-c2ccc3c(c2)[C@H]2O[C@@H]3c3ccc(C(=O)NCc4c(C(C)C)cc(N)nc4C)cc32)cn1.Cc1cc(F)c(-c2ccc3c(c2)[C@H]2O[C@@H]3c3ccc(C(=O)NCc4c(C)cc(N)nc4C)cc32)cn1.Cc1cc(F)c(-c2ccc3c(c2)[C@H]2O[C@@H]3c3ccc(C(=O)NCc4c(C5CC5)cc(N)nc4C)cc32)cn1.
What is the InChIKey of (1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
The InChIKey is VKONJTLGPKGSFS-DXZYGMSASA-N. The full InChI is InChI=1S/C31H27FN4O2.2C31H29FN4O2.C30H27FN4O2.C29H25FN4O2/c1-15-9-27(32)26(14-34-15)18-5-7-20-23(10-18)30-24-11-19(6-8-21(24)29(20)38-30)31(37)35-13-25-16(2)36-28(33)12-22(25)17-3-4-17;1-15(2)22-12-28(33)36-17(4)25(22)13-35-31(37)19-6-8-21-24(11-19)30-23-10-18(5-7-20(23)29(21)38-30)26-14-34-16(3)9-27(26)32;1-4-5-18-13-28(33)36-17(3)25(18)14-35-31(37)20-7-9-22-24(12-20)30-23-11-19(6-8-21(23)29(22)38-30)26-15-34-16(2)10-27(26)32;1-4-17-12-27(32)35-16(3)24(17)13-34-30(36)19-6-8-21-23(11-19)29-22-10-18(5-7-20(22)28(21)37-29)25-14-33-15(2)9-26(25)31;1-14-8-26(31)34-16(3)23(14)12-33-29(35)18-5-7-20-22(11-18)28-21-10-17(4-6-19(21)27(20)36-28)24-13-32-15(2)9-25(24)30/h5-12,14,17,29-30H,3-4,13H2,1-2H3,(H2,33,36)(H,35,37);5-12,14-15,29-30H,13H2,1-4H3,(H2,33,36)(H,35,37);6-13,15,29-30H,4-5,14H2,1-3H3,(H2,33,36)(H,35,37);5-12,14,28-29H,4,13H2,1-3H3,(H2,32,35)(H,34,36);4-11,13,27-28H,12H2,1-3H3,(H2,31,34)(H,33,35)/t3*29-,30+;28-,29+;27-,28+/m00000/s1.
What are the key properties of (1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
(1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide has a molecular weight of 2498.89 g/mol, XLogP of 28.49, 25 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-N-[(6-amino-4-cyclopropyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-4-ethyl-2-methyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propan-2-yl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;(1R,8S)-N-[(6-amino-2-methyl-4-propyl-3-pyridinyl)methyl]-12-(4-fluoro-6-methyl-3-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide is sourced from PubChem (CID 161324382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).