4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide

C31H26FN5O4S — CID 163940643

IUPAC4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESC=CS(=O)(=O)c1ccc(Nc2nc3ccc(-c4ccc(C(=O)NCc5ccc(F)cc5)cc4)cn3n2)c(OC2CC2)c1
InChIInChI=1S/C31H26FN5O4S/c1-2-42(39,40)26-14-15-27(28(17-26)41-25-12-13-25)34-31-35-29-16-9-23(19-37(29)36-31)21-5-7-22(8-6-21)30(38)33-18-20-3-10-24(32)11-4-20/h2-11,14-17,19,25H,1,12-13,18H2,(H,33,38)(H,34,36)
InChIKeyRQRIKTZLVGXTDF-UHFFFAOYSA-N
MW583.65 g/mol
LogP5.67
Rot. Bonds10

About 4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide

4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 163940643) has the molecular formula C31H26FN5O4S and a molecular weight of 583.65 g/mol. Its IUPAC name is 4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID163940643
Molecular FormulaC31H26FN5O4S
Molecular Weight583.65 g/mol
Exact Mass583.17
IUPAC Name4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESC=CS(=O)(=O)c1ccc(Nc2nc3ccc(-c4ccc(C(=O)NCc5ccc(F)cc5)cc4)cn3n2)c(OC2CC2)c1
InChIInChI=1S/C31H26FN5O4S/c1-2-42(39,40)26-14-15-27(28(17-26)41-25-12-13-25)34-31-35-29-16-9-23(19-37(29)36-31)21-5-7-22(8-6-21)30(38)33-18-20-3-10-24(32)11-4-20/h2-11,14-17,19,25H,1,12-13,18H2,(H,33,38)(H,34,36)
InChIKeyRQRIKTZLVGXTDF-UHFFFAOYSA-N
XLogP5.67
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
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
3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 148944006
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
2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate
CID 145418050
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-[2-(4-amino-2-ethoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(cyclopropylmethyl)benzamide
CID 89157461
1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one
CID 158844289
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 163940643) is 4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is C=CS(=O)(=O)c1ccc(Nc2nc3ccc(-c4ccc(C(=O)NCc5ccc(F)cc5)cc4)cn3n2)c(OC2CC2)c1.
What is the InChIKey of 4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is RQRIKTZLVGXTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O4S/c1-2-42(39,40)26-14-15-27(28(17-26)41-25-12-13-25)34-31-35-29-16-9-23(19-37(29)36-31)21-5-7-22(8-6-21)30(38)33-18-20-3-10-24(32)11-4-20/h2-11,14-17,19,25H,1,12-13,18H2,(H,33,38)(H,34,36).
What are the key properties of 4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 583.65 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 163940643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).