2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide

C26H31F5N4O2S — CID 153196628

About 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide

2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide (PubChem CID 153196628) has the molecular formula C26H31F5N4O2S and a molecular weight of 558.62 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide
• PubChem CID: 153196628
• Molecular Formula: C26H31F5N4O2S
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.21
• IUPAC Name: 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide
• SMILES: O=C(NC12CCC(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)(CC1)CC2)c1cccnc1C(F)F
• InChI: InChI=1S/C26H31F5N4O2S/c27-21(28)20-17(2-1-12-32-20)22(36)34-25-8-5-24(6-9-25,7-10-25)11-15-35-13-3-18-19(4-14-35)38-23(33-18)37-16-26(29,30)31/h1-2,12,21H,3-11,13-16H2,(H,34,36)
• InChIKey: WJCGSXAVQDDUOT-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide?

The IUPAC name of 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide (CID 153196628) is 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide?

The canonical SMILES for 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide is O=C(NC12CCC(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)(CC1)CC2)c1cccnc1C(F)F.

What is the InChIKey of 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide?

The InChIKey is WJCGSXAVQDDUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F5N4O2S/c27-21(28)20-17(2-1-12-32-20)22(36)34-25-8-5-24(6-9-25,7-10-25)11-15-35-13-3-18-19(4-14-35)38-23(33-18)37-16-26(29,30)31/h1-2,12,21H,3-11,13-16H2,(H,34,36).

What are the key properties of 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide?

2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide has a molecular weight of 558.62 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide is sourced from PubChem (CID 153196628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).