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

C30H34F2N10O2 — CID 59173475

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

5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide (PubChem CID 59173475) has the molecular formula C30H34F2N10O2 and a molecular weight of 604.67 g/mol. Its IUPAC name is 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide
• PubChem CID: 59173475
• Molecular Formula: C30H34F2N10O2
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.28
• IUPAC Name: 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide
• SMILES: CNC(=O)c1cc(Nc2cc(NC(=O)c3cccc(C(C)(F)F)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1
• InChI: InChI=1S/C30H34F2N10O2/c1-19-8-9-22(36-28(43)20-6-5-7-21(14-20)30(2,31)32)15-23(19)37-27-16-24(29(44)33-3)38-42(27)26-17-25(34-18-35-26)39-41-12-10-40(4)11-13-41/h5-9,14-18,37H,10-13H2,1-4H3,(H,33,44)(H,36,43)(H,34,35,39)
• InChIKey: FZLUNIBINFSDNW-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 132.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[3-(1,1-difluoroethyl)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-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide (CID 59173475) is 5-[5-[[3-(1,1-difluoroethyl)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-[[3-(1,1-difluoroethyl)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-[[3-(1,1-difluoroethyl)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)c3cccc(C(C)(F)F)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1.

What is the InChIKey of 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide?

The InChIKey is FZLUNIBINFSDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N10O2/c1-19-8-9-22(36-28(43)20-6-5-7-21(14-20)30(2,31)32)15-23(19)37-27-16-24(29(44)33-3)38-42(27)26-17-25(34-18-35-26)39-41-12-10-40(4)11-13-41/h5-9,14-18,37H,10-13H2,1-4H3,(H,33,44)(H,36,43)(H,34,35,39).

What are the key properties of 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide?

5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide has a molecular weight of 604.67 g/mol, XLogP of 4.01, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 59173475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).