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

C32H32FN7O2 — CID 54771484

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

N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (PubChem CID 54771484) has the molecular formula C32H32FN7O2 and a molecular weight of 565.65 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
• PubChem CID: 54771484
• Molecular Formula: C32H32FN7O2
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.26
• IUPAC Name: N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C32H32FN7O2/c1-38-15-17-39(18-16-38)27-12-13-28(29(19-27)42-2)35-32-36-30-14-9-25(21-40(30)37-32)23-5-7-24(8-6-23)31(41)34-20-22-3-10-26(33)11-4-22/h3-14,19,21H,15-18,20H2,1-2H3,(H,34,41)(H,35,37)
• InChIKey: WOTOSRYCMXWBMT-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 87.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (CID 54771484) is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is COc1cc(N2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.

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

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

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

N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide has a molecular weight of 565.65 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is sourced from PubChem (CID 54771484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).