3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid

C29H30F3N5O3 — CID 69434416

About 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 69434416) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid
• PubChem CID: 69434416
• Molecular Formula: C29H30F3N5O3
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.23
• IUPAC Name: 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2nn(-c3ccc(-c4cn5cc(C(F)(F)F)ccc5n4)cc3)cc2C(=O)O)C(C)C)CC1
• InChI: InChI=1S/C29H30F3N5O3/c1-17(2)37(27(38)20-6-4-18(3)5-7-20)26-23(28(39)40)15-36(34-26)22-11-8-19(9-12-22)24-16-35-14-21(29(30,31)32)10-13-25(35)33-24/h8-18,20H,4-7H2,1-3H3,(H,39,40)
• InChIKey: WMSCTJQZPLYWLG-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 92.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid?

The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid (CID 69434416) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid is CC1CCC(C(=O)N(c2nn(-c3ccc(-c4cn5cc(C(F)(F)F)ccc5n4)cc3)cc2C(=O)O)C(C)C)CC1.

What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid?

The InChIKey is WMSCTJQZPLYWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c1-17(2)37(27(38)20-6-4-18(3)5-7-20)26-23(28(39)40)15-36(34-26)22-11-8-19(9-12-22)24-16-35-14-21(29(30,31)32)10-13-25(35)33-24/h8-18,20H,4-7H2,1-3H3,(H,39,40).

What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid?

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 553.59 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 69434416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).