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

C31H27FN6O4 — CID 54769715

IUPAC2-(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
SMILESCOc1cc(C(=O)N2CC(O)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H27FN6O4/c1-42-27-15-21(30(41)37-17-25(39)18-37)6-12-26(27)34-31-35-28-13-7-22(16-38(28)36-31)20-4-10-24(11-5-20)33-29(40)14-19-2-8-23(32)9-3-19/h2-13,15-16,25,39H,14,17-18H2,1H3,(H,33,40)(H,34,36)
InChIKeyKLHJJJSWBVQETO-UHFFFAOYSA-N
MW566.59 g/mol
LogP4.29
Rot. Bonds8

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

2-(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (PubChem CID 54769715) has the molecular formula C31H27FN6O4 and a molecular weight of 566.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
PubChem CID54769715
Molecular FormulaC31H27FN6O4
Molecular Weight566.59 g/mol
Exact Mass566.21
IUPAC Name2-(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
SMILESCOc1cc(C(=O)N2CC(O)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H27FN6O4/c1-42-27-15-21(30(41)37-17-25(39)18-37)6-12-26(27)34-31-35-28-13-7-22(16-38(28)36-31)20-4-10-24(11-5-20)33-29(40)14-19-2-8-23(32)9-3-19/h2-13,15-16,25,39H,14,17-18H2,1H3,(H,33,40)(H,34,36)
InChIKeyKLHJJJSWBVQETO-UHFFFAOYSA-N
XLogP4.29
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (CID 54769715) is 2-(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[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-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is COc1cc(C(=O)N2CC(O)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The InChIKey is KLHJJJSWBVQETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O4/c1-42-27-15-21(30(41)37-17-25(39)18-37)6-12-26(27)34-31-35-28-13-7-22(16-38(28)36-31)20-4-10-24(11-5-20)33-29(40)14-19-2-8-23(32)9-3-19/h2-13,15-16,25,39H,14,17-18H2,1H3,(H,33,40)(H,34,36).
What are the key properties of 2-(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
2-(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide has a molecular weight of 566.59 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is sourced from PubChem (CID 54769715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).