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

C21H21ClF4N4O3 — CID 118561205

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

4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 118561205) has the molecular formula C21H21ClF4N4O3 and a molecular weight of 488.87 g/mol. Its IUPAC name is 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 118561205
• Molecular Formula: C21H21ClF4N4O3
• Molecular Weight: 488.87 g/mol
• Exact Mass: 488.12
• IUPAC Name: 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)C1CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CN1
• InChI: InChI=1S/C21H21ClF4N4O3/c22-13-2-1-12(15(23)7-13)9-30-17-10-29(4-3-14(17)19(28-30)21(24,25)26)18(31)6-11-5-16(20(32)33)27-8-11/h1-2,7,11,16,27H,3-6,8-10H2,(H,32,33)
• InChIKey: MPMUIKSEVWJXFW-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.87
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 118561205) is 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CN1.

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

The InChIKey is MPMUIKSEVWJXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N4O3/c22-13-2-1-12(15(23)7-13)9-30-17-10-29(4-3-14(17)19(28-30)21(24,25)26)18(31)6-11-5-16(20(32)33)27-8-11/h1-2,7,11,16,27H,3-6,8-10H2,(H,32,33).

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

4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 488.87 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118561205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).