4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid

C32H32F3N7O3 — CID 137297795

About 4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid

4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid (PubChem CID 137297795) has the molecular formula C32H32F3N7O3 and a molecular weight of 619.65 g/mol. Its IUPAC name is 4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
• PubChem CID: 137297795
• Molecular Formula: C32H32F3N7O3
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.25
• IUPAC Name: 4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
• SMILES: N#CCC1(n2nc(Nc3ccc(C4(C(F)(F)F)CCN(Cc5ccccc5)C4)cc3)c3c(=O)[nH]ccc32)CCN(C(=O)O)CC1
• InChI: InChI=1S/C32H32F3N7O3/c33-32(34,35)31(14-17-40(21-31)20-22-4-2-1-3-5-22)23-6-8-24(9-7-23)38-27-26-25(10-16-37-28(26)43)42(39-27)30(11-15-36)12-18-41(19-13-30)29(44)45/h1-10,16H,11-14,17-21H2,(H,37,43)(H,38,39)(H,44,45)
• InChIKey: JUBRWIDDSCDLQN-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 130.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?

The IUPAC name of 4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid (CID 137297795) is 4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?

The canonical SMILES for 4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid is N#CCC1(n2nc(Nc3ccc(C4(C(F)(F)F)CCN(Cc5ccccc5)C4)cc3)c3c(=O)[nH]ccc32)CCN(C(=O)O)CC1.

What is the InChIKey of 4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?

The InChIKey is JUBRWIDDSCDLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O3/c33-32(34,35)31(14-17-40(21-31)20-22-4-2-1-3-5-22)23-6-8-24(9-7-23)38-27-26-25(10-16-37-28(26)43)42(39-27)30(11-15-36)12-18-41(19-13-30)29(44)45/h1-10,16H,11-14,17-21H2,(H,37,43)(H,38,39)(H,44,45).

What are the key properties of 4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?

4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid has a molecular weight of 619.65 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 137297795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).