1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one

C38H39FN6O3 — CID 158844289

About 1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one

1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one (PubChem CID 158844289) has the molecular formula C38H39FN6O3 and a molecular weight of 646.77 g/mol. Its IUPAC name is 1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one
• PubChem CID: 158844289
• Molecular Formula: C38H39FN6O3
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.31
• IUPAC Name: 1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one
• SMILES: CCOc1cc(C(=O)N2CCN(CC3CC3)CC2)ccc1Nc1nc2ccc(-c3ccc(CC(=O)Cc4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C38H39FN6O3/c1-2-48-35-23-30(37(47)44-19-17-43(18-20-44)24-28-3-4-28)11-15-34(35)40-38-41-36-16-12-31(25-45(36)42-38)29-9-5-26(6-10-29)21-33(46)22-27-7-13-32(39)14-8-27/h5-16,23,25,28H,2-4,17-22,24H2,1H3,(H,40,42)
• InChIKey: IYPZSYVLUZIZEX-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one?

The IUPAC name of 1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one (CID 158844289) is 1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one.

What is the SMILES notation for 1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one?

The canonical SMILES for 1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one is CCOc1cc(C(=O)N2CCN(CC3CC3)CC2)ccc1Nc1nc2ccc(-c3ccc(CC(=O)Cc4ccc(F)cc4)cc3)cn2n1.

What is the InChIKey of 1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one?

The InChIKey is IYPZSYVLUZIZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN6O3/c1-2-48-35-23-30(37(47)44-19-17-43(18-20-44)24-28-3-4-28)11-15-34(35)40-38-41-36-16-12-31(25-45(36)42-38)29-9-5-26(6-10-29)21-33(46)22-27-7-13-32(39)14-8-27/h5-16,23,25,28H,2-4,17-22,24H2,1H3,(H,40,42).

What are the key properties of 1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one?

1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one has a molecular weight of 646.77 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one is sourced from PubChem (CID 158844289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).