2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide

C35H38FN9O6 — CID 177160108

IUPAC2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CCC(F)(CC1)CC2
InChIInChI=1S/C35H38FN9O6/c1-3-23-29(42-14-16-43(17-15-42)33(49)27-24(46)5-4-22-31(27)51-20-38-22)30(48)28-32(41-45(40-28)21-6-13-37-26(18-21)50-2)44(23)19-25(47)39-35-10-7-34(36,8-11-35)9-12-35/h4-6,13,18,20,46H,3,7-12,14-17,19H2,1-2H3,(H,39,47)
InChIKeyUAGDFBISOMRXBL-UHFFFAOYSA-N
MW699.74 g/mol
LogP3.29
Rot. Bonds8

About 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide (PubChem CID 177160108) has the molecular formula C35H38FN9O6 and a molecular weight of 699.74 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide
PubChem CID177160108
Molecular FormulaC35H38FN9O6
Molecular Weight699.74 g/mol
Exact Mass699.29
IUPAC Name2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CCC(F)(CC1)CC2
InChIInChI=1S/C35H38FN9O6/c1-3-23-29(42-14-16-43(17-15-42)33(49)27-24(46)5-4-22-31(27)51-20-38-22)30(48)28-32(41-45(40-28)21-6-13-37-26(18-21)50-2)44(23)19-25(47)39-35-10-7-34(36,8-11-35)9-12-35/h4-6,13,18,20,46H,3,7-12,14-17,19H2,1-2H3,(H,39,47)
InChIKeyUAGDFBISOMRXBL-UHFFFAOYSA-N
XLogP3.29
TPSA173.74 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.74
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[2-Amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-(4-methoxyphenyl)-1,3-benzoxazol-6-ol
CID 60141028
2-[2-Amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-pyrazin-2-yl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid
CID 136266095
2-[5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-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-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176253895
2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176509590
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176509702
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-propan-2-yltriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176509708
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176509714
N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176509755
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176403581
N-[2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 176803936
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide
CID 176803995
2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176804029

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide?
The IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide (CID 177160108) is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide.
What is the SMILES notation for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide?
The canonical SMILES for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CCC(F)(CC1)CC2.
What is the InChIKey of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide?
The InChIKey is UAGDFBISOMRXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN9O6/c1-3-23-29(42-14-16-43(17-15-42)33(49)27-24(46)5-4-22-31(27)51-20-38-22)30(48)28-32(41-45(40-28)21-6-13-37-26(18-21)50-2)44(23)19-25(47)39-35-10-7-34(36,8-11-35)9-12-35/h4-6,13,18,20,46H,3,7-12,14-17,19H2,1-2H3,(H,39,47).
What are the key properties of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide?
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide has a molecular weight of 699.74 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide is sourced from PubChem (CID 177160108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).