2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide

C30H25F3N6O3 — CID 151976312

IUPAC2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide
SMILESCOc1c(Nc2nc3ccc(-c4ccc(C(=O)NCc5ccc(F)cc5)cc4)cn3n2)ccc(C(N)=O)c1CC(F)F
InChIInChI=1S/C30H25F3N6O3/c1-42-27-23(14-25(32)33)22(28(34)40)11-12-24(27)36-30-37-26-13-8-20(16-39(26)38-30)18-4-6-19(7-5-18)29(41)35-15-17-2-9-21(31)10-3-17/h2-13,16,25H,14-15H2,1H3,(H2,34,40)(H,35,41)(H,36,38)
InChIKeyUBSWCPQTZJVVGC-UHFFFAOYSA-N
MW574.56 g/mol
LogP5.12
Rot. Bonds10

About 2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide

2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide (PubChem CID 151976312) has the molecular formula C30H25F3N6O3 and a molecular weight of 574.56 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide
PubChem CID151976312
Molecular FormulaC30H25F3N6O3
Molecular Weight574.56 g/mol
Exact Mass574.19
IUPAC Name2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide
SMILESCOc1c(Nc2nc3ccc(-c4ccc(C(=O)NCc5ccc(F)cc5)cc4)cn3n2)ccc(C(N)=O)c1CC(F)F
InChIInChI=1S/C30H25F3N6O3/c1-42-27-23(14-25(32)33)22(28(34)40)11-12-24(27)36-30-37-26-13-8-20(16-39(26)38-30)18-4-6-19(7-5-18)29(41)35-15-17-2-9-21(31)10-3-17/h2-13,16,25H,14-15H2,1H3,(H2,34,40)(H,35,41)(H,36,38)
InChIKeyUBSWCPQTZJVVGC-UHFFFAOYSA-N
XLogP5.12
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.56
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
CID 54771040
3-ethoxy-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxy-2-methylpropyl)benzamide
CID 66574961
tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 123532627
4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 163940643
4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 158233125
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 70980322
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide
CID 66574816
N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 159253885
3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 66574856
3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 90034248
N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide
CID 73052177
tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate
CID 146949020

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide?
The IUPAC name of 2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide (CID 151976312) is 2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide.
What is the SMILES notation for 2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide?
The canonical SMILES for 2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide is COc1c(Nc2nc3ccc(-c4ccc(C(=O)NCc5ccc(F)cc5)cc4)cn3n2)ccc(C(N)=O)c1CC(F)F.
What is the InChIKey of 2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide?
The InChIKey is UBSWCPQTZJVVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O3/c1-42-27-23(14-25(32)33)22(28(34)40)11-12-24(27)36-30-37-26-13-8-20(16-39(26)38-30)18-4-6-19(7-5-18)29(41)35-15-17-2-9-21(31)10-3-17/h2-13,16,25H,14-15H2,1H3,(H2,34,40)(H,35,41)(H,36,38).
What are the key properties of 2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide?
2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide has a molecular weight of 574.56 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide is sourced from PubChem (CID 151976312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).