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

C32H28F2N6O3 — CID 86345952

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

(2R)-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(3-fluorophenyl)propanamide (PubChem CID 86345952) has the molecular formula C32H28F2N6O3 and a molecular weight of 582.61 g/mol. Its IUPAC name is (2R)-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(3-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(3-fluorophenyl)propanamide
• PubChem CID: 86345952
• Molecular Formula: C32H28F2N6O3
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.22
• IUPAC Name: (2R)-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(3-fluorophenyl)propanamide
• SMILES: COc1cc(C(=O)N2CC(F)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4cccc(F)c4)cc3)cn2n1
• InChI: InChI=1S/C32H28F2N6O3/c1-19(21-4-3-5-24(33)14-21)30(41)35-26-10-6-20(7-11-26)23-9-13-29-37-32(38-40(29)16-23)36-27-12-8-22(15-28(27)43-2)31(42)39-17-25(34)18-39/h3-16,19,25H,17-18H2,1-2H3,(H,35,41)(H,36,38)/t19-/m1/s1
• InChIKey: OAWGXWZAHLTBEF-LJQANCHMSA-N
• XLogP: 5.82
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(3-fluorophenyl)propanamide?

The IUPAC name of (2R)-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(3-fluorophenyl)propanamide (CID 86345952) is (2R)-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(3-fluorophenyl)propanamide.

What is the SMILES notation for (2R)-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(3-fluorophenyl)propanamide?

The canonical SMILES for (2R)-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(3-fluorophenyl)propanamide is COc1cc(C(=O)N2CC(F)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4cccc(F)c4)cc3)cn2n1.

What is the InChIKey of (2R)-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(3-fluorophenyl)propanamide?

The InChIKey is OAWGXWZAHLTBEF-LJQANCHMSA-N. The full InChI is InChI=1S/C32H28F2N6O3/c1-19(21-4-3-5-24(33)14-21)30(41)35-26-10-6-20(7-11-26)23-9-13-29-37-32(38-40(29)16-23)36-27-12-8-22(15-28(27)43-2)31(42)39-17-25(34)18-39/h3-16,19,25H,17-18H2,1-2H3,(H,35,41)(H,36,38)/t19-/m1/s1.

What are the key properties of (2R)-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(3-fluorophenyl)propanamide?

(2R)-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(3-fluorophenyl)propanamide has a molecular weight of 582.61 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(3-fluorophenyl)propanamide is sourced from PubChem (CID 86345952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).