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

C27H21F3N8O — CID 11956544

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

5-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carboxamide (PubChem CID 11956544) has the molecular formula C27H21F3N8O and a molecular weight of 530.51 g/mol. Its IUPAC name is 5-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carboxamide
• PubChem CID: 11956544
• Molecular Formula: C27H21F3N8O
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.18
• IUPAC Name: 5-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carboxamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3cc(Nc4nccc(-c5cccnc5)n4)c(C)cn3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C27H21F3N8O/c1-16-12-33-24(11-23(16)37-26-32-7-5-22(36-26)18-4-3-6-31-13-18)25(39)35-20-8-19(27(28,29)30)9-21(10-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,32,33,36,37)
• InChIKey: PBZMXOUEOVXFET-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carboxamide (CID 11956544) is 5-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carboxamide.

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

The canonical SMILES for 5-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carboxamide is Cc1cn(-c2cc(NC(=O)c3cc(Nc4nccc(-c5cccnc5)n4)c(C)cn3)cc(C(F)(F)F)c2)cn1.

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

The InChIKey is PBZMXOUEOVXFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N8O/c1-16-12-33-24(11-23(16)37-26-32-7-5-22(36-26)18-4-3-6-31-13-18)25(39)35-20-8-19(27(28,29)30)9-21(10-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,32,33,36,37).

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

5-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carboxamide has a molecular weight of 530.51 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carboxamide is sourced from PubChem (CID 11956544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).