N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

C35H38F2N10O5 — CID 176804005

About N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-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-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (PubChem CID 176804005) has the molecular formula C35H38F2N10O5 and a molecular weight of 716.75 g/mol. Its IUPAC name is N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-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-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
• PubChem CID: 176804005
• Molecular Formula: C35H38F2N10O5
• Molecular Weight: 716.75 g/mol
• Exact Mass: 716.30
• IUPAC Name: N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-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)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC(F)F)c3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2
• InChI: InChI=1S/C35H38F2N10O5/c1-3-21-28(44-10-11-45(23-7-6-22(23)44)32(51)27-29(49)18(2)39-17-40-27)30(50)26-31(43-47(42-26)20-8-9-38-25(12-20)52-33(36)37)46(21)13-24(48)41-35-14-34(15-35,16-35)19-4-5-19/h8-9,12,17,19,22-23,33,49H,3-7,10-11,13-16H2,1-2H3,(H,41,48)/t22-,23-,34?,35?/m0/s1
• InChIKey: DQOPAVTYALIDOE-YMWOOQCNSA-N
• XLogP: 2.89
• TPSA: 173.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.75
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-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-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (CID 176804005) is N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-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-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-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-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-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)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC(F)F)c3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2.

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

The InChIKey is DQOPAVTYALIDOE-YMWOOQCNSA-N. The full InChI is InChI=1S/C35H38F2N10O5/c1-3-21-28(44-10-11-45(23-7-6-22(23)44)32(51)27-29(49)18(2)39-17-40-27)30(50)26-31(43-47(42-26)20-8-9-38-25(12-20)52-33(36)37)46(21)13-24(48)41-35-14-34(15-35,16-35)19-4-5-19/h8-9,12,17,19,22-23,33,49H,3-7,10-11,13-16H2,1-2H3,(H,41,48)/t22-,23-,34?,35?/m0/s1.

What are the key properties of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-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-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-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 716.75 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-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 176804005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).