N-[4-(difluoromethyl)-2-fluorophenyl]-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

C34H33F3N10O5 — CID 176509661

About N-[4-(difluoromethyl)-2-fluorophenyl]-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-[4-(difluoromethyl)-2-fluorophenyl]-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 176509661) has the molecular formula C34H33F3N10O5 and a molecular weight of 718.70 g/mol. Its IUPAC name is N-[4-(difluoromethyl)-2-fluorophenyl]-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-[4-(difluoromethyl)-2-fluorophenyl]-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: 176509661
• Molecular Formula: C34H33F3N10O5
• Molecular Weight: 718.70 g/mol
• Exact Mass: 718.26
• IUPAC Name: N-[4-(difluoromethyl)-2-fluorophenyl]-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)Nc1ccc(C(F)F)cc1F
• InChI: InChI=1S/C34H33F3N10O5/c1-4-22-29(44-11-12-45(24-8-7-23(24)44)34(51)28-30(49)17(2)39-16-40-28)31(50)27-33(43-47(42-27)19-9-10-38-26(14-19)52-3)46(22)15-25(48)41-21-6-5-18(32(36)37)13-20(21)35/h5-6,9-10,13-14,16,23-24,32,49H,4,7-8,11-12,15H2,1-3H3,(H,41,48)/t23-,24-/m0/s1
• InChIKey: FZXCEHCKUIVXJB-ZEQRLZLVSA-N
• XLogP: 3.56
• TPSA: 173.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.70
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethyl)-2-fluorophenyl]-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-[4-(difluoromethyl)-2-fluorophenyl]-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 176509661) is N-[4-(difluoromethyl)-2-fluorophenyl]-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-[4-(difluoromethyl)-2-fluorophenyl]-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-[4-(difluoromethyl)-2-fluorophenyl]-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)Nc1ccc(C(F)F)cc1F.

What is the InChIKey of N-[4-(difluoromethyl)-2-fluorophenyl]-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 FZXCEHCKUIVXJB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C34H33F3N10O5/c1-4-22-29(44-11-12-45(24-8-7-23(24)44)34(51)28-30(49)17(2)39-16-40-28)31(50)27-33(43-47(42-27)19-9-10-38-26(14-19)52-3)46(22)15-25(48)41-21-6-5-18(32(36)37)13-20(21)35/h5-6,9-10,13-14,16,23-24,32,49H,4,7-8,11-12,15H2,1-3H3,(H,41,48)/t23-,24-/m0/s1.

What are the key properties of N-[4-(difluoromethyl)-2-fluorophenyl]-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-[4-(difluoromethyl)-2-fluorophenyl]-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 718.70 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethyl)-2-fluorophenyl]-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 176509661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).