4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(9R,13R)-3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-5-methoxypyridin-2-one

C31H29ClF4N8O3 — CID 167169832

About 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(9R,13R)-3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-5-methoxypyridin-2-one

4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(9R,13R)-3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-5-methoxypyridin-2-one (PubChem CID 167169832) has the molecular formula C31H29ClF4N8O3 and a molecular weight of 673.07 g/mol. Its IUPAC name is 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(9R,13R)-3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-5-methoxypyridin-2-one.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(9R,13R)-3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-5-methoxypyridin-2-one
• PubChem CID: 167169832
• Molecular Formula: C31H29ClF4N8O3
• Molecular Weight: 673.07 g/mol
• Exact Mass: 672.20
• IUPAC Name: 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(9R,13R)-3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-5-methoxypyridin-2-one
• SMILES: COc1cn([C@@H]2CCC[C@@H](C)C(O)Nc3cnn(C(F)F)c3-c3ccnc2c3)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)F)nn1
• InChI: InChI=1S/C31H29ClF4N8O3/c1-16-4-3-5-25(21-10-17(8-9-37-21)28-22(39-30(16)46)13-38-44(28)31(35)36)42-15-26(47-2)20(12-27(42)45)19-11-18(32)6-7-24(19)43-14-23(29(33)34)40-41-43/h6-16,25,29-31,39,46H,3-5H2,1-2H3/t16-,25-,30?/m1/s1
• InChIKey: ARVBMSGRBWGDFO-ATLAVCTMSA-N
• XLogP: 6.49
• TPSA: 124.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.07
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(9R,13R)-3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-5-methoxypyridin-2-one?

The IUPAC name of 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(9R,13R)-3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-5-methoxypyridin-2-one (CID 167169832) is 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(9R,13R)-3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-5-methoxypyridin-2-one.

What is the SMILES notation for 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(9R,13R)-3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-5-methoxypyridin-2-one?

The canonical SMILES for 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(9R,13R)-3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-5-methoxypyridin-2-one is COc1cn([C@@H]2CCC[C@@H](C)C(O)Nc3cnn(C(F)F)c3-c3ccnc2c3)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)F)nn1.

What is the InChIKey of 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(9R,13R)-3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-5-methoxypyridin-2-one?

The InChIKey is ARVBMSGRBWGDFO-ATLAVCTMSA-N. The full InChI is InChI=1S/C31H29ClF4N8O3/c1-16-4-3-5-25(21-10-17(8-9-37-21)28-22(39-30(16)46)13-38-44(28)31(35)36)42-15-26(47-2)20(12-27(42)45)19-11-18(32)6-7-24(19)43-14-23(29(33)34)40-41-43/h6-16,25,29-31,39,46H,3-5H2,1-2H3/t16-,25-,30?/m1/s1.

What are the key properties of 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(9R,13R)-3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-5-methoxypyridin-2-one?

4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(9R,13R)-3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-5-methoxypyridin-2-one has a molecular weight of 673.07 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(9R,13R)-3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-5-methoxypyridin-2-one is sourced from PubChem (CID 167169832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).