N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide

C29H30F3N9O — CID 122525749

About N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide

N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 122525749) has the molecular formula C29H30F3N9O and a molecular weight of 577.62 g/mol. Its IUPAC name is N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 122525749
• Molecular Formula: C29H30F3N9O
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.25
• IUPAC Name: N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CC1CN(c2nccc(Nc3cc(C4CC4)[nH]n3)n2)CCN1Cc1ccc(NC(=O)c2cccnc2C(F)(F)F)cc1
• InChI: InChI=1S/C29H30F3N9O/c1-18-16-41(28-34-12-10-24(37-28)36-25-15-23(38-39-25)20-6-7-20)14-13-40(18)17-19-4-8-21(9-5-19)35-27(42)22-3-2-11-33-26(22)29(30,31)32/h2-5,8-12,15,18,20H,6-7,13-14,16-17H2,1H3,(H,35,42)(H2,34,36,37,38,39)
• InChIKey: FEBBHSFXEUZPMP-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide (CID 122525749) is N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide is CC1CN(c2nccc(Nc3cc(C4CC4)[nH]n3)n2)CCN1Cc1ccc(NC(=O)c2cccnc2C(F)(F)F)cc1.

What is the InChIKey of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is FEBBHSFXEUZPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N9O/c1-18-16-41(28-34-12-10-24(37-28)36-25-15-23(38-39-25)20-6-7-20)14-13-40(18)17-19-4-8-21(9-5-19)35-27(42)22-3-2-11-33-26(22)29(30,31)32/h2-5,8-12,15,18,20H,6-7,13-14,16-17H2,1H3,(H,35,42)(H2,34,36,37,38,39).

What are the key properties of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide?

N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 577.62 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 122525749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).