2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide

C28H25FN6O3S — CID 70980261

IUPAC2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
SMILESCc1cc(NS(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C28H25FN6O3S/c1-18-15-24(34-39(2,37)38)12-13-25(18)31-28-32-26-14-7-21(17-35(26)33-28)20-5-10-23(11-6-20)30-27(36)16-19-3-8-22(29)9-4-19/h3-15,17,34H,16H2,1-2H3,(H,30,36)(H,31,33)
InChIKeyXOYXUGAXQFRVGX-UHFFFAOYSA-N
MW544.61 g/mol
LogP5.14
Rot. Bonds8

About 2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide

2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (PubChem CID 70980261) has the molecular formula C28H25FN6O3S and a molecular weight of 544.61 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
PubChem CID70980261
Molecular FormulaC28H25FN6O3S
Molecular Weight544.61 g/mol
Exact Mass544.17
IUPAC Name2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
SMILESCc1cc(NS(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C28H25FN6O3S/c1-18-15-24(34-39(2,37)38)12-13-25(18)31-28-32-26-14-7-21(17-35(26)33-28)20-5-10-23(11-6-20)30-27(36)16-19-3-8-22(29)9-4-19/h3-15,17,34H,16H2,1-2H3,(H,30,36)(H,31,33)
InChIKeyXOYXUGAXQFRVGX-UHFFFAOYSA-N
XLogP5.14
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (CID 70980261) is 2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is Cc1cc(NS(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The InChIKey is XOYXUGAXQFRVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3S/c1-18-15-24(34-39(2,37)38)12-13-25(18)31-28-32-26-14-7-21(17-35(26)33-28)20-5-10-23(11-6-20)30-27(36)16-19-3-8-22(29)9-4-19/h3-15,17,34H,16H2,1-2H3,(H,30,36)(H,31,33).
What are the key properties of 2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide has a molecular weight of 544.61 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is sourced from PubChem (CID 70980261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).