1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid

C28H32N6O3 — CID 69400851

About 1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid

1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid (PubChem CID 69400851) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
• PubChem CID: 69400851
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2nn(-c3ccc(-c4cn5cccc(N)c5n4)cc3)cc2C(=O)O)C(C)C)CC1
• InChI: InChI=1S/C28H32N6O3/c1-17(2)34(27(35)20-8-6-18(3)7-9-20)25-22(28(36)37)15-33(31-25)21-12-10-19(11-13-21)24-16-32-14-4-5-23(29)26(32)30-24/h4-5,10-18,20H,6-9,29H2,1-3H3,(H,36,37)
• InChIKey: BUVFEWGXKFPXCA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 118.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid (CID 69400851) is 1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid is CC1CCC(C(=O)N(c2nn(-c3ccc(-c4cn5cccc(N)c5n4)cc3)cc2C(=O)O)C(C)C)CC1.

What is the InChIKey of 1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

The InChIKey is BUVFEWGXKFPXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-17(2)34(27(35)20-8-6-18(3)7-9-20)25-22(28(36)37)15-33(31-25)21-12-10-19(11-13-21)24-16-32-14-4-5-23(29)26(32)30-24/h4-5,10-18,20H,6-9,29H2,1-3H3,(H,36,37).

What are the key properties of 1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid has a molecular weight of 500.60 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 69400851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).