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

C31H32F3N7O — CID 155688978

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

6-methyl-N-[3-(1-propylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide (PubChem CID 155688978) has the molecular formula C31H32F3N7O and a molecular weight of 575.64 g/mol. Its IUPAC name is 6-methyl-N-[3-(1-propylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-N-[3-(1-propylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
• PubChem CID: 155688978
• Molecular Formula: C31H32F3N7O
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.26
• IUPAC Name: 6-methyl-N-[3-(1-propylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
• SMILES: CCCN1CCC(c2cc(NC(=O)c3cnc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C31H32F3N7O/c1-3-11-41-12-7-21(8-13-41)23-14-25(31(32,33)34)17-26(15-23)38-29(42)24-16-28(20(2)37-19-24)40-30-36-10-6-27(39-30)22-5-4-9-35-18-22/h4-6,9-10,14-19,21H,3,7-8,11-13H2,1-2H3,(H,38,42)(H,36,39,40)
• InChIKey: XTASRRHUTPSDOW-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 95.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-methyl-N-[3-(1-propylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide (CID 155688978) is 6-methyl-N-[3-(1-propylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide.

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

The canonical SMILES for 6-methyl-N-[3-(1-propylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide is CCCN1CCC(c2cc(NC(=O)c3cnc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)CC1.

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

The InChIKey is XTASRRHUTPSDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O/c1-3-11-41-12-7-21(8-13-41)23-14-25(31(32,33)34)17-26(15-23)38-29(42)24-16-28(20(2)37-19-24)40-30-36-10-6-27(39-30)22-5-4-9-35-18-22/h4-6,9-10,14-19,21H,3,7-8,11-13H2,1-2H3,(H,38,42)(H,36,39,40).

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

6-methyl-N-[3-(1-propylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 575.64 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-[3-(1-propylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 155688978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).