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]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C44H44F3N11O3 — CID 165113791

IUPACN-[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]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnn(-c5cc(NC(=O)c6ccc(CN7CCN(C)CC7)c(C(F)(F)F)c6)cnc5C)c4)cnc23)cc1
InChIInChI=1S/C44H44F3N11O3/c1-29-39(20-35(22-48-29)53-43(59)32-9-10-33(38(19-32)44(45,46)47)26-55-17-15-54(2)16-18-55)57-27-34(21-51-57)40-23-49-42-41(50-28-52-58(40)42)56(24-30-5-11-36(60-3)12-6-30)25-31-7-13-37(61-4)14-8-31/h5-14,19-23,27-28H,15-18,24-26H2,1-4H3,(H,53,59)
InChIKeyGYGFSOZQWGGEDN-UHFFFAOYSA-N
MW831.90 g/mol
LogP6.92
Rot. Bonds13

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]-4-[(4-methylpiperazin-1-yl)methyl]-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]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 165113791) has the molecular formula C44H44F3N11O3 and a molecular weight of 831.90 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]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[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]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID165113791
Molecular FormulaC44H44F3N11O3
Molecular Weight831.90 g/mol
Exact Mass831.36
IUPAC NameN-[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]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnn(-c5cc(NC(=O)c6ccc(CN7CCN(C)CC7)c(C(F)(F)F)c6)cnc5C)c4)cnc23)cc1
InChIInChI=1S/C44H44F3N11O3/c1-29-39(20-35(22-48-29)53-43(59)32-9-10-33(38(19-32)44(45,46)47)26-55-17-15-54(2)16-18-55)57-27-34(21-51-57)40-23-49-42-41(50-28-52-58(40)42)56(24-30-5-11-36(60-3)12-6-30)25-31-7-13-37(61-4)14-8-31/h5-14,19-23,27-28H,15-18,24-26H2,1-4H3,(H,53,59)
InChIKeyGYGFSOZQWGGEDN-UHFFFAOYSA-N
XLogP6.92
TPSA131.07 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.90
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-4-[(4-methylpiperazin-1-yl)methyl]-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]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 165113791) 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]-4-[(4-methylpiperazin-1-yl)methyl]-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]-4-[(4-methylpiperazin-1-yl)methyl]-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]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnn(-c5cc(NC(=O)c6ccc(CN7CCN(C)CC7)c(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]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GYGFSOZQWGGEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F3N11O3/c1-29-39(20-35(22-48-29)53-43(59)32-9-10-33(38(19-32)44(45,46)47)26-55-17-15-54(2)16-18-55)57-27-34(21-51-57)40-23-49-42-41(50-28-52-58(40)42)56(24-30-5-11-36(60-3)12-6-30)25-31-7-13-37(61-4)14-8-31/h5-14,19-23,27-28H,15-18,24-26H2,1-4H3,(H,53,59).
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]-4-[(4-methylpiperazin-1-yl)methyl]-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]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 831.90 g/mol, XLogP of 6.92, 13 rotatable bonds, 1 hydrogen bond donors, and 13 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]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 165113791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).