5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide

C29H32F2N10O2 — CID 59173566

IUPAC5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide
SMILESCNC(=O)c1cc(Nc2cc(NC(=O)c3ccc(F)c(CF)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C29H32F2N10O2/c1-18-4-6-21(35-28(42)19-5-7-22(31)20(12-19)16-30)13-23(18)36-27-14-24(29(43)32-2)37-41(27)26-15-25(33-17-34-26)38-40-10-8-39(3)9-11-40/h4-7,12-15,17,36H,8-11,16H2,1-3H3,(H,32,43)(H,35,42)(H,33,34,38)
InChIKeyJJKDLPZXNXKZOH-UHFFFAOYSA-N
MW590.64 g/mol
LogP3.51
Rot. Bonds9

About 5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide

5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide (PubChem CID 59173566) has the molecular formula C29H32F2N10O2 and a molecular weight of 590.64 g/mol. Its IUPAC name is 5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide
PubChem CID59173566
Molecular FormulaC29H32F2N10O2
Molecular Weight590.64 g/mol
Exact Mass590.27
IUPAC Name5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide
SMILESCNC(=O)c1cc(Nc2cc(NC(=O)c3ccc(F)c(CF)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C29H32F2N10O2/c1-18-4-6-21(35-28(42)19-5-7-22(31)20(12-19)16-30)13-23(18)36-27-14-24(29(43)32-2)37-41(27)26-15-25(33-17-34-26)38-40-10-8-39(3)9-11-40/h4-7,12-15,17,36H,8-11,16H2,1-3H3,(H,32,43)(H,35,42)(H,33,34,38)
InChIKeyJJKDLPZXNXKZOH-UHFFFAOYSA-N
XLogP3.51
TPSA132.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.64
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide 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 5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide?
The IUPAC name of 5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide (CID 59173566) is 5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide?
The canonical SMILES for 5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide is CNC(=O)c1cc(Nc2cc(NC(=O)c3ccc(F)c(CF)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1.
What is the InChIKey of 5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide?
The InChIKey is JJKDLPZXNXKZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N10O2/c1-18-4-6-21(35-28(42)19-5-7-22(31)20(12-19)16-30)13-23(18)36-27-14-24(29(43)32-2)37-41(27)26-15-25(33-17-34-26)38-40-10-8-39(3)9-11-40/h4-7,12-15,17,36H,8-11,16H2,1-3H3,(H,32,43)(H,35,42)(H,33,34,38).
What are the key properties of 5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide?
5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide has a molecular weight of 590.64 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[4-fluoro-3-(fluoromethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 59173566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).