N-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C35H22ClF5N6O3 — CID 166822165

IUPACN-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN2C(=O)c3nc(-c4ccc5ncnn5c4)cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c3C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C35H22ClF5N6O3/c1-50-24-6-2-18(3-7-24)15-46-32(25-13-22(37)5-8-26(25)36)30-28(45-33(48)20-10-21(35(39,40)41)12-23(38)11-20)14-27(44-31(30)34(46)49)19-4-9-29-42-17-43-47(29)16-19/h2-14,16-17,32H,15H2,1H3,(H,44,45,48)
InChIKeyZHVWUCQHKXZCMB-UHFFFAOYSA-N
MW705.04 g/mol
LogP7.75
Rot. Bonds7

About N-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822165) has the molecular formula C35H22ClF5N6O3 and a molecular weight of 705.04 g/mol. Its IUPAC name is N-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166822165
Molecular FormulaC35H22ClF5N6O3
Molecular Weight705.04 g/mol
Exact Mass704.14
IUPAC NameN-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN2C(=O)c3nc(-c4ccc5ncnn5c4)cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c3C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C35H22ClF5N6O3/c1-50-24-6-2-18(3-7-24)15-46-32(25-13-22(37)5-8-26(25)36)30-28(45-33(48)20-10-21(35(39,40)41)12-23(38)11-20)14-27(44-31(30)34(46)49)19-4-9-29-42-17-43-47(29)16-19/h2-14,16-17,32H,15H2,1H3,(H,44,45,48)
InChIKeyZHVWUCQHKXZCMB-UHFFFAOYSA-N
XLogP7.75
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.04
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822165) is N-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is COc1ccc(CN2C(=O)c3nc(-c4ccc5ncnn5c4)cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c3C2c2cc(F)ccc2Cl)cc1.
What is the InChIKey of N-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is ZHVWUCQHKXZCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22ClF5N6O3/c1-50-24-6-2-18(3-7-24)15-46-32(25-13-22(37)5-8-26(25)36)30-28(45-33(48)20-10-21(35(39,40)41)12-23(38)11-20)14-27(44-31(30)34(46)49)19-4-9-29-42-17-43-47(29)16-19/h2-14,16-17,32H,15H2,1H3,(H,44,45,48).
What are the key properties of N-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 705.04 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-7-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).