(2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid

C24H27ClF4N4O3 — CID 118561253

About (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid

(2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 118561253) has the molecular formula C24H27ClF4N4O3 and a molecular weight of 530.95 g/mol. Its IUPAC name is (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid
• PubChem CID: 118561253
• Molecular Formula: C24H27ClF4N4O3
• Molecular Weight: 530.95 g/mol
• Exact Mass: 530.17
• IUPAC Name: (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid
• SMILES: CC(C)N1CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)C[C@H]1C(=O)O
• InChI: InChI=1S/C24H27ClF4N4O3/c1-13(2)32-10-14(7-19(32)23(35)36)8-21(34)31-6-5-17-20(12-31)33(30-22(17)24(27,28)29)11-15-3-4-16(25)9-18(15)26/h3-4,9,13-14,19H,5-8,10-12H2,1-2H3,(H,35,36)/t14?,19-/m0/s1
• InChIKey: AMOIRYSTKXSTIW-PKDNWHCCSA-N
• XLogP: 4.20
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.95
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid (CID 118561253) is (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid is CC(C)N1CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)C[C@H]1C(=O)O.

What is the InChIKey of (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid?

The InChIKey is AMOIRYSTKXSTIW-PKDNWHCCSA-N. The full InChI is InChI=1S/C24H27ClF4N4O3/c1-13(2)32-10-14(7-19(32)23(35)36)8-21(34)31-6-5-17-20(12-31)33(30-22(17)24(27,28)29)11-15-3-4-16(25)9-18(15)26/h3-4,9,13-14,19H,5-8,10-12H2,1-2H3,(H,35,36)/t14?,19-/m0/s1.

What are the key properties of (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid?

(2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 530.95 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118561253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).