N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-3-hydroxy-2-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

C35H41FN8O6 — CID 176509744

About N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-3-hydroxy-2-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-3-hydroxy-2-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (PubChem CID 176509744) has the molecular formula C35H41FN8O6 and a molecular weight of 688.76 g/mol. Its IUPAC name is N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-3-hydroxy-2-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-3-hydroxy-2-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
• PubChem CID: 176509744
• Molecular Formula: C35H41FN8O6
• Molecular Weight: 688.76 g/mol
• Exact Mass: 688.31
• IUPAC Name: N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-3-hydroxy-2-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3c(F)cnc(OC)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2
• InChI: InChI=1S/C35H41FN8O6/c1-3-22-28(41-10-11-42(24-7-6-23(24)41)33(48)26-21(36)14-37-32(49-2)29(26)46)30(47)27-31(40-44(39-27)20-8-12-50-13-9-20)43(22)15-25(45)38-35-16-34(17-35,18-35)19-4-5-19/h8,14,19,23-24,46H,3-7,9-13,15-18H2,1-2H3,(H,38,45)/t23-,24-,34?,35?/m0/s1
• InChIKey: XBXPOUDLMIJNQX-VICYBVRMSA-N
• XLogP: 2.61
• TPSA: 156.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.76
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-3-hydroxy-2-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

The IUPAC name of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-3-hydroxy-2-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (CID 176509744) is N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-3-hydroxy-2-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

What is the SMILES notation for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-3-hydroxy-2-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

The canonical SMILES for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-3-hydroxy-2-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3c(F)cnc(OC)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2.

What is the InChIKey of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-3-hydroxy-2-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

The InChIKey is XBXPOUDLMIJNQX-VICYBVRMSA-N. The full InChI is InChI=1S/C35H41FN8O6/c1-3-22-28(41-10-11-42(24-7-6-23(24)41)33(48)26-21(36)14-37-32(49-2)29(26)46)30(47)27-31(40-44(39-27)20-8-12-50-13-9-20)43(22)15-25(45)38-35-16-34(17-35,18-35)19-4-5-19/h8,14,19,23-24,46H,3-7,9-13,15-18H2,1-2H3,(H,38,45)/t23-,24-,34?,35?/m0/s1.

What are the key properties of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-3-hydroxy-2-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-3-hydroxy-2-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide has a molecular weight of 688.76 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-3-hydroxy-2-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 176509744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).