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]-N-[3-(trifluoromethoxy)-1-bicyclo[1.1.1]pentanyl]acetamide

C33H35F3N10O6 — CID 176509613

IUPAC2-[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]-N-[3-(trifluoromethoxy)-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(OC(F)(F)F)(C1)C2
InChIInChI=1S/C33H35F3N10O6/c1-4-19-26(43-9-10-44(21-6-5-20(21)43)30(50)25-27(48)17(2)38-16-39-25)28(49)24-29(42-46(41-24)18-7-8-37-23(11-18)51-3)45(19)12-22(47)40-31-13-32(14-31,15-31)52-33(34,35)36/h7-8,11,16,20-21,48H,4-6,9-10,12-15H2,1-3H3,(H,40,47)/t20-,21-,31?,32?/m0/s1
InChIKeyAYYKOEULESIQPK-JVMPULRBSA-N
MW724.70 g/mol
LogP2.17
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-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-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-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 176509613) has the molecular formula C33H35F3N10O6 and a molecular weight of 724.70 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-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-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-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-1-bicyclo[1.1.1]pentanyl]acetamide
PubChem CID176509613
Molecular FormulaC33H35F3N10O6
Molecular Weight724.70 g/mol
Exact Mass724.27
IUPAC Name2-[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]-N-[3-(trifluoromethoxy)-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(OC(F)(F)F)(C1)C2
InChIInChI=1S/C33H35F3N10O6/c1-4-19-26(43-9-10-44(21-6-5-20(21)43)30(50)25-27(48)17(2)38-16-39-25)28(49)24-29(42-46(41-24)18-7-8-37-23(11-18)51-3)45(19)12-22(47)40-31-13-32(14-31,15-31)52-33(34,35)36/h7-8,11,16,20-21,48H,4-6,9-10,12-15H2,1-3H3,(H,40,47)/t20-,21-,31?,32?/m0/s1
InChIKeyAYYKOEULESIQPK-JVMPULRBSA-N
XLogP2.17
TPSA182.72 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.70
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 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]-N-[3-(trifluoromethoxy)-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-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-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-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-1-bicyclo[1.1.1]pentanyl]acetamide (CID 176509613) is 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]-N-[3-(trifluoromethoxy)-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-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-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-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-1-bicyclo[1.1.1]pentanyl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(OC(F)(F)F)(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-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-1-bicyclo[1.1.1]pentanyl]acetamide?
The InChIKey is AYYKOEULESIQPK-JVMPULRBSA-N. The full InChI is InChI=1S/C33H35F3N10O6/c1-4-19-26(43-9-10-44(21-6-5-20(21)43)30(50)25-27(48)17(2)38-16-39-25)28(49)24-29(42-46(41-24)18-7-8-37-23(11-18)51-3)45(19)12-22(47)40-31-13-32(14-31,15-31)52-33(34,35)36/h7-8,11,16,20-21,48H,4-6,9-10,12-15H2,1-3H3,(H,40,47)/t20-,21-,31?,32?/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-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-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-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 724.70 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 14 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-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 176509613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).