9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid

C24H25ClF4N4O4 — CID 118561311

About 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid

9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 118561311) has the molecular formula C24H25ClF4N4O4 and a molecular weight of 544.93 g/mol. Its IUPAC name is 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

• Compound Name: 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
• PubChem CID: 118561311
• Molecular Formula: C24H25ClF4N4O4
• Molecular Weight: 544.93 g/mol
• Exact Mass: 544.15
• IUPAC Name: 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
• SMILES: O=C(O)C1CC2COCC(C1)N2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
• InChI: InChI=1S/C24H25ClF4N4O4/c25-15-2-1-13(19(26)7-15)8-33-20-9-31(4-3-18(20)22(30-33)24(27,28)29)21(34)10-32-16-5-14(23(35)36)6-17(32)12-37-11-16/h1-2,7,14,16-17H,3-6,8-12H2,(H,35,36)
• InChIKey: OFHXJCITBPJDBK-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.93
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?

The IUPAC name of 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid (CID 118561311) is 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid.

What is the SMILES notation for 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?

The canonical SMILES for 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid is O=C(O)C1CC2COCC(C1)N2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1.

What is the InChIKey of 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?

The InChIKey is OFHXJCITBPJDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF4N4O4/c25-15-2-1-13(19(26)7-15)8-33-20-9-31(4-3-18(20)22(30-33)24(27,28)29)21(34)10-32-16-5-14(23(35)36)6-17(32)12-37-11-16/h1-2,7,14,16-17H,3-6,8-12H2,(H,35,36).

What are the key properties of 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?

9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 544.93 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 118561311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).