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

C27H28ClF4N3O3 — CID 118562004

About 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]adamantane-1-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]adamantane-1-carboxylic acid (PubChem CID 118562004) has the molecular formula C27H28ClF4N3O3 and a molecular weight of 553.98 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]adamantane-1-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]adamantane-1-carboxylic acid
• PubChem CID: 118562004
• Molecular Formula: C27H28ClF4N3O3
• Molecular Weight: 553.98 g/mol
• Exact Mass: 553.18
• 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]adamantane-1-carboxylic acid
• SMILES: O=C(CC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
• InChI: InChI=1S/C27H28ClF4N3O3/c28-18-2-1-15(21(29)7-18)12-35-22-13-34(4-3-19(22)24(33-35)27(30,31)32)23(36)8-20-16-5-14-6-17(20)11-26(9-14,10-16)25(37)38/h1-2,7,14,16-17,20H,3-6,8-13H2,(H,37,38)
• InChIKey: ULYHDXTWOPKEIU-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.98
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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]adamantane-1-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]adamantane-1-carboxylic acid (CID 118562004) is 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]adamantane-1-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]adamantane-1-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]adamantane-1-carboxylic acid is O=C(CC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1.

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]adamantane-1-carboxylic acid?

The InChIKey is ULYHDXTWOPKEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF4N3O3/c28-18-2-1-15(21(29)7-18)12-35-22-13-34(4-3-19(22)24(33-35)27(30,31)32)23(36)8-20-16-5-14-6-17(20)11-26(9-14,10-16)25(37)38/h1-2,7,14,16-17,20H,3-6,8-13H2,(H,37,38).

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]adamantane-1-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]adamantane-1-carboxylic acid has a molecular weight of 553.98 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]adamantane-1-carboxylic acid is sourced from PubChem (CID 118562004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).