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

C33H34FN7O2 — CID 54771946

About N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]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)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (PubChem CID 54771946) has the molecular formula C33H34FN7O2 and a molecular weight of 579.68 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]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)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
• PubChem CID: 54771946
• Molecular Formula: C33H34FN7O2
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.28
• IUPAC Name: N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
• SMILES: COc1cc(CN2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C33H34FN7O2/c1-39-15-17-40(18-16-39)21-24-5-13-29(30(19-24)43-2)36-33-37-31-14-10-27(22-41(31)38-33)25-6-8-26(9-7-25)32(42)35-20-23-3-11-28(34)12-4-23/h3-14,19,22H,15-18,20-21H2,1-2H3,(H,35,42)(H,36,38)
• InChIKey: NQFIEMTYNMHBDO-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 87.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.68
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)methyl]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)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (CID 54771946) is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]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)methyl]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)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is COc1cc(CN2CCN(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)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?

The InChIKey is NQFIEMTYNMHBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O2/c1-39-15-17-40(18-16-39)21-24-5-13-29(30(19-24)43-2)36-33-37-31-14-10-27(22-41(31)38-33)25-6-8-26(9-7-25)32(42)35-20-23-3-11-28(34)12-4-23/h3-14,19,22H,15-18,20-21H2,1-2H3,(H,35,42)(H,36,38).

What are the key properties of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]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)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide has a molecular weight of 579.68 g/mol, XLogP of 4.97, 9 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)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is sourced from PubChem (CID 54771946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).