N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C38H32F3N9O3 — CID 165113735

About N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 165113735) has the molecular formula C38H32F3N9O3 and a molecular weight of 719.73 g/mol. Its IUPAC name is N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 165113735
• Molecular Formula: C38H32F3N9O3
• Molecular Weight: 719.73 g/mol
• Exact Mass: 719.26
• IUPAC Name: N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnn(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)cnc5C)c4)cnc23)cc1
• InChI: InChI=1S/C38H32F3N9O3/c1-24-33(16-30(18-42-24)47-37(51)27-5-4-6-29(15-27)38(39,40)41)49-22-28(17-45-49)34-19-43-36-35(44-23-46-50(34)36)48(20-25-7-11-31(52-2)12-8-25)21-26-9-13-32(53-3)14-10-26/h4-19,22-23H,20-21H2,1-3H3,(H,47,51)
• InChIKey: RKKWTZZTMLZFTP-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 124.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.73
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 165113735) is N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnn(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)cnc5C)c4)cnc23)cc1.

What is the InChIKey of N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?

The InChIKey is RKKWTZZTMLZFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F3N9O3/c1-24-33(16-30(18-42-24)47-37(51)27-5-4-6-29(15-27)38(39,40)41)49-22-28(17-45-49)34-19-43-36-35(44-23-46-50(34)36)48(20-25-7-11-31(52-2)12-8-25)21-26-9-13-32(53-3)14-10-26/h4-19,22-23H,20-21H2,1-3H3,(H,47,51).

What are the key properties of N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?

N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 719.73 g/mol, XLogP of 7.18, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 165113735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).