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

C35H42N10O5 — CID 176509718

IUPAC2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(6-methoxy-3-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccc(OC)nc3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2
InChIInChI=1S/C35H42N10O5/c1-6-22-29(42-11-12-43(24-9-8-23(24)42)33(49)28-30(47)20(4)37-18-38-28)31(48)27-32(41-45(40-27)21-7-10-26(50-5)36-13-21)44(22)14-25(46)39-35-15-34(16-35,17-35)19(2)3/h7,10,13,18-19,23-24,47H,6,8-9,11-12,14-17H2,1-5H3,(H,39,46)/t23-,24-,34?,35?/m0/s1
InChIKeyJQNRZKAWCMQXRO-VICYBVRMSA-N
MW682.79 g/mol
LogP2.54
Rot. Bonds9

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

2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(6-methoxy-3-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide (PubChem CID 176509718) has the molecular formula C35H42N10O5 and a molecular weight of 682.79 g/mol. Its IUPAC name is 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(6-methoxy-3-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(6-methoxy-3-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
PubChem CID176509718
Molecular FormulaC35H42N10O5
Molecular Weight682.79 g/mol
Exact Mass682.33
IUPAC Name2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(6-methoxy-3-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccc(OC)nc3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2
InChIInChI=1S/C35H42N10O5/c1-6-22-29(42-11-12-43(24-9-8-23(24)42)33(49)28-30(47)20(4)37-18-38-28)31(48)27-32(41-45(40-27)21-7-10-26(50-5)36-13-21)44(22)14-25(46)39-35-15-34(16-35,17-35)19(2)3/h7,10,13,18-19,23-24,47H,6,8-9,11-12,14-17H2,1-5H3,(H,39,46)/t23-,24-,34?,35?/m0/s1
InChIKeyJQNRZKAWCMQXRO-VICYBVRMSA-N
XLogP2.54
TPSA173.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.79
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(6-methoxy-3-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
The IUPAC name of 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(6-methoxy-3-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide (CID 176509718) is 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(6-methoxy-3-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide.
What is the SMILES notation for 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(6-methoxy-3-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
The canonical SMILES for 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(6-methoxy-3-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccc(OC)nc3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2.
What is the InChIKey of 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(6-methoxy-3-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
The InChIKey is JQNRZKAWCMQXRO-VICYBVRMSA-N. The full InChI is InChI=1S/C35H42N10O5/c1-6-22-29(42-11-12-43(24-9-8-23(24)42)33(49)28-30(47)20(4)37-18-38-28)31(48)27-32(41-45(40-27)21-7-10-26(50-5)36-13-21)44(22)14-25(46)39-35-15-34(16-35,17-35)19(2)3/h7,10,13,18-19,23-24,47H,6,8-9,11-12,14-17H2,1-5H3,(H,39,46)/t23-,24-,34?,35?/m0/s1.
What are the key properties of 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(6-methoxy-3-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(6-methoxy-3-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide has a molecular weight of 682.79 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 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(6-methoxy-3-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide is sourced from PubChem (CID 176509718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).