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

C23H25ClF4N4O3 — CID 118561272

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

3-[[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 118561272) has the molecular formula C23H25ClF4N4O3 and a molecular weight of 516.92 g/mol. Its IUPAC name is 3-[[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 118561272
• Molecular Formula: C23H25ClF4N4O3
• Molecular Weight: 516.92 g/mol
• Exact Mass: 516.16
• IUPAC Name: 3-[[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: CC1(C)C(NCC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1C(=O)O
• InChI: InChI=1S/C23H25ClF4N4O3/c1-22(2)15(21(34)35)8-18(22)29-9-19(33)31-6-5-14-17(11-31)32(30-20(14)23(26,27)28)10-12-3-4-13(24)7-16(12)25/h3-4,7,15,18,29H,5-6,8-11H2,1-2H3,(H,34,35)
• InChIKey: MZPXIBWCHZRFOR-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.92
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 118561272) is 3-[[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

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

The canonical SMILES for 3-[[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is CC1(C)C(NCC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1C(=O)O.

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

The InChIKey is MZPXIBWCHZRFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF4N4O3/c1-22(2)15(21(34)35)8-18(22)29-9-19(33)31-6-5-14-17(11-31)32(30-20(14)23(26,27)28)10-12-3-4-13(24)7-16(12)25/h3-4,7,15,18,29H,5-6,8-11H2,1-2H3,(H,34,35).

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

3-[[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 516.92 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 118561272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).