N-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide

C32H29FN6O3 — CID 54772172

IUPACN-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(C2=NC(C)(C)CO2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C32H29FN6O3/c1-32(2)19-42-30(37-32)22-8-14-26(27(17-22)41-3)35-31-36-28-15-9-23(18-39(28)38-31)21-6-12-25(13-7-21)34-29(40)16-20-4-10-24(33)11-5-20/h4-15,17-18H,16,19H2,1-3H3,(H,34,40)(H,35,38)
InChIKeyHPWDEHSFYIBWAA-UHFFFAOYSA-N
MW564.62 g/mol
LogP6.02
Rot. Bonds8

About N-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide

N-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 54772172) has the molecular formula C32H29FN6O3 and a molecular weight of 564.62 g/mol. Its IUPAC name is N-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
PubChem CID54772172
Molecular FormulaC32H29FN6O3
Molecular Weight564.62 g/mol
Exact Mass564.23
IUPAC NameN-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(C2=NC(C)(C)CO2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C32H29FN6O3/c1-32(2)19-42-30(37-32)22-8-14-26(27(17-22)41-3)35-31-36-28-15-9-23(18-39(28)38-31)21-6-12-25(13-7-21)34-29(40)16-20-4-10-24(33)11-5-20/h4-15,17-18H,16,19H2,1-3H3,(H,34,40)(H,35,38)
InChIKeyHPWDEHSFYIBWAA-UHFFFAOYSA-N
XLogP6.02
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide (CID 54772172) is N-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide is COc1cc(C2=NC(C)(C)CO2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of N-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is HPWDEHSFYIBWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O3/c1-32(2)19-42-30(37-32)22-8-14-26(27(17-22)41-3)35-31-36-28-15-9-23(18-39(28)38-31)21-6-12-25(13-7-21)34-29(40)16-20-4-10-24(33)11-5-20/h4-15,17-18H,16,19H2,1-3H3,(H,34,40)(H,35,38).
What are the key properties of N-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
N-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 564.62 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 54772172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).