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

C31H26F2N6O3 — CID 54768805

IUPAC4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCOc1cc(C(=O)N2CC(F)C2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H26F2N6O3/c1-42-27-14-22(30(41)38-17-25(33)18-38)8-12-26(27)35-31-36-28-13-9-23(16-39(28)37-31)20-4-6-21(7-5-20)29(40)34-15-19-2-10-24(32)11-3-19/h2-14,16,25H,15,17-18H2,1H3,(H,34,40)(H,35,37)
InChIKeyGFUDOECSSWNZIC-UHFFFAOYSA-N
MW568.58 g/mol
LogP5.01
Rot. Bonds8

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

4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 54768805) has the molecular formula C31H26F2N6O3 and a molecular weight of 568.58 g/mol. Its IUPAC name is 4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID54768805
Molecular FormulaC31H26F2N6O3
Molecular Weight568.58 g/mol
Exact Mass568.20
IUPAC Name4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCOc1cc(C(=O)N2CC(F)C2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H26F2N6O3/c1-42-27-14-22(30(41)38-17-25(33)18-38)8-12-26(27)35-31-36-28-13-9-23(16-39(28)37-31)20-4-6-21(7-5-20)29(40)34-15-19-2-10-24(32)11-3-19/h2-14,16,25H,15,17-18H2,1H3,(H,34,40)(H,35,37)
InChIKeyGFUDOECSSWNZIC-UHFFFAOYSA-N
XLogP5.01
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.58
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 54768805) is 4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is COc1cc(C(=O)N2CC(F)C2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is GFUDOECSSWNZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N6O3/c1-42-27-14-22(30(41)38-17-25(33)18-38)8-12-26(27)35-31-36-28-13-9-23(16-39(28)37-31)20-4-6-21(7-5-20)29(40)34-15-19-2-10-24(32)11-3-19/h2-14,16,25H,15,17-18H2,1H3,(H,34,40)(H,35,37).
What are the key properties of 4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 568.58 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 54768805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).