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

C31H27FN6O4 — CID 54771041

IUPACN-[(4-fluorophenyl)methyl]-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILESCOc1cc(C(=O)N2CC(O)C2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H27FN6O4/c1-42-27-14-22(30(41)37-17-25(39)18-37)8-12-26(27)34-31-35-28-13-9-23(16-38(28)36-31)20-4-6-21(7-5-20)29(40)33-15-19-2-10-24(32)11-3-19/h2-14,16,25,39H,15,17-18H2,1H3,(H,33,40)(H,34,36)
InChIKeyWJXKJUARZCFCGZ-UHFFFAOYSA-N
MW566.59 g/mol
LogP4.03
Rot. Bonds8

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

N-[(4-fluorophenyl)methyl]-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (PubChem CID 54771041) has the molecular formula C31H27FN6O4 and a molecular weight of 566.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
PubChem CID54771041
Molecular FormulaC31H27FN6O4
Molecular Weight566.59 g/mol
Exact Mass566.21
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILESCOc1cc(C(=O)N2CC(O)C2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H27FN6O4/c1-42-27-14-22(30(41)37-17-25(39)18-37)8-12-26(27)34-31-35-28-13-9-23(16-38(28)36-31)20-4-6-21(7-5-20)29(40)33-15-19-2-10-24(32)11-3-19/h2-14,16,25,39H,15,17-18H2,1H3,(H,33,40)(H,34,36)
InChIKeyWJXKJUARZCFCGZ-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (CID 54771041) is N-[(4-fluorophenyl)methyl]-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is COc1cc(C(=O)N2CC(O)C2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The InChIKey is WJXKJUARZCFCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O4/c1-42-27-14-22(30(41)37-17-25(39)18-37)8-12-26(27)34-31-35-28-13-9-23(16-38(28)36-31)20-4-6-21(7-5-20)29(40)33-15-19-2-10-24(32)11-3-19/h2-14,16,25,39H,15,17-18H2,1H3,(H,33,40)(H,34,36).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
N-[(4-fluorophenyl)methyl]-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide has a molecular weight of 566.59 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is sourced from PubChem (CID 54771041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).