4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid

C23H24F3N7O3 — CID 137297645

About 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid

4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid (PubChem CID 137297645) has the molecular formula C23H24F3N7O3 and a molecular weight of 503.49 g/mol. Its IUPAC name is 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
• PubChem CID: 137297645
• Molecular Formula: C23H24F3N7O3
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.19
• IUPAC Name: 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
• SMILES: N#CCC1(n2nc(Nc3ccc(CNCC(F)(F)F)cc3)c3c(=O)[nH]ccc32)CCN(C(=O)O)CC1
• InChI: InChI=1S/C23H24F3N7O3/c24-23(25,26)14-28-13-15-1-3-16(4-2-15)30-19-18-17(5-10-29-20(18)34)33(31-19)22(6-9-27)7-11-32(12-8-22)21(35)36/h1-5,10,28H,6-8,11-14H2,(H,29,34)(H,30,31)(H,35,36)
• InChIKey: OYDSCPSJLGKNCQ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 139.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid (CID 137297645) is 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid is N#CCC1(n2nc(Nc3ccc(CNCC(F)(F)F)cc3)c3c(=O)[nH]ccc32)CCN(C(=O)O)CC1.

What is the InChIKey of 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

The InChIKey is OYDSCPSJLGKNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O3/c24-23(25,26)14-28-13-15-1-3-16(4-2-15)30-19-18-17(5-10-29-20(18)34)33(31-19)22(6-9-27)7-11-32(12-8-22)21(35)36/h1-5,10,28H,6-8,11-14H2,(H,29,34)(H,30,31)(H,35,36).

What are the key properties of 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 503.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137297645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).