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

C34H38F2N10O5 — CID 176509611

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

N-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (PubChem CID 176509611) has the molecular formula C34H38F2N10O5 and a molecular weight of 704.74 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
• PubChem CID: 176509611
• Molecular Formula: C34H38F2N10O5
• Molecular Weight: 704.74 g/mol
• Exact Mass: 704.30
• IUPAC Name: N-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-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)c3)nc2n1CC(=O)NC12CC(C(C)(F)F)(C1)C2
• InChI: InChI=1S/C34H38F2N10O5/c1-5-20-27(43-10-11-44(22-7-6-21(22)43)31(50)26-28(48)18(2)38-17-39-26)29(49)25-30(42-46(41-25)19-8-9-37-24(12-19)51-4)45(20)13-23(47)40-34-14-33(15-34,16-34)32(3,35)36/h8-9,12,17,21-22,48H,5-7,10-11,13-16H2,1-4H3,(H,40,47)/t21-,22-,33?,34?/m0/s1
• InChIKey: OVFCKFQPJHPSRX-QRCRMHFKSA-N
• XLogP: 2.54
• TPSA: 173.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.74
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (CID 176509611) is N-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

What is the SMILES notation for N-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

The canonical SMILES for N-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-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)c3)nc2n1CC(=O)NC12CC(C(C)(F)F)(C1)C2.

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

The InChIKey is OVFCKFQPJHPSRX-QRCRMHFKSA-N. The full InChI is InChI=1S/C34H38F2N10O5/c1-5-20-27(43-10-11-44(22-7-6-21(22)43)31(50)26-28(48)18(2)38-17-39-26)29(49)25-30(42-46(41-25)19-8-9-37-24(12-19)51-4)45(20)13-23(47)40-34-14-33(15-34,16-34)32(3,35)36/h8-9,12,17,21-22,48H,5-7,10-11,13-16H2,1-4H3,(H,40,47)/t21-,22-,33?,34?/m0/s1.

What are the key properties of N-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

N-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide has a molecular weight of 704.74 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 176509611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).