2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide

C32H32FN7O2 — CID 54769275

About 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide

2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (PubChem CID 54769275) has the molecular formula C32H32FN7O2 and a molecular weight of 565.65 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
• PubChem CID: 54769275
• Molecular Formula: C32H32FN7O2
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.26
• IUPAC Name: 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C32H32FN7O2/c1-38-15-17-39(18-16-38)27-12-13-28(29(20-27)42-2)35-32-36-30-14-7-24(21-40(30)37-32)23-5-10-26(11-6-23)34-31(41)19-22-3-8-25(33)9-4-22/h3-14,20-21H,15-19H2,1-2H3,(H,34,41)(H,35,37)
• InChIKey: HQQWPMMOGVNUGK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 87.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?

The IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (CID 54769275) is 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is COc1cc(N2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.

What is the InChIKey of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?

The InChIKey is HQQWPMMOGVNUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O2/c1-38-15-17-39(18-16-38)27-12-13-28(29(20-27)42-2)35-32-36-30-14-7-24(21-40(30)37-32)23-5-10-26(11-6-23)34-31(41)19-22-3-8-25(33)9-4-22/h3-14,20-21H,15-19H2,1-2H3,(H,34,41)(H,35,37).

What are the key properties of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?

2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide has a molecular weight of 565.65 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is sourced from PubChem (CID 54769275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).