N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide

C29H29F3N8O — CID 155689277

About N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide

N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide (PubChem CID 155689277) has the molecular formula C29H29F3N8O and a molecular weight of 562.60 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
• PubChem CID: 155689277
• Molecular Formula: C29H29F3N8O
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.24
• IUPAC Name: N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
• SMILES: CCN1CCN(c2cc(NC(=O)c3cnc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C29H29F3N8O/c1-3-39-9-11-40(12-10-39)24-15-22(29(30,31)32)14-23(16-24)36-27(41)21-13-26(19(2)35-18-21)38-28-34-8-6-25(37-28)20-5-4-7-33-17-20/h4-8,13-18H,3,9-12H2,1-2H3,(H,36,41)(H,34,37,38)
• InChIKey: LENHLNAEJGIANN-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide?

The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide (CID 155689277) is N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide is CCN1CCN(c2cc(NC(=O)c3cnc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide?

The InChIKey is LENHLNAEJGIANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O/c1-3-39-9-11-40(12-10-39)24-15-22(29(30,31)32)14-23(16-24)36-27(41)21-13-26(19(2)35-18-21)38-28-34-8-6-25(37-28)20-5-4-7-33-17-20/h4-8,13-18H,3,9-12H2,1-2H3,(H,36,41)(H,34,37,38).

What are the key properties of N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide?

N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 562.60 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 155689277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).