8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C24H25ClF4N4O3 — CID 118561613

IUPAC8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)C1CC2CCC(C1)N2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
InChIInChI=1S/C24H25ClF4N4O3/c25-15-2-1-13(19(26)9-15)10-33-20-11-31(6-5-18(20)22(30-33)24(27,28)29)21(34)12-32-16-3-4-17(32)8-14(7-16)23(35)36/h1-2,9,14,16-17H,3-8,10-12H2,(H,35,36)
InChIKeyDWMNUOQYOMXRQZ-UHFFFAOYSA-N
MW528.93 g/mol
LogP3.95
Rot. Bonds5

About 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 118561613) has the molecular formula C24H25ClF4N4O3 and a molecular weight of 528.93 g/mol. Its IUPAC name is 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID118561613
Molecular FormulaC24H25ClF4N4O3
Molecular Weight528.93 g/mol
Exact Mass528.16
IUPAC Name8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)C1CC2CCC(C1)N2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
InChIInChI=1S/C24H25ClF4N4O3/c25-15-2-1-13(19(26)9-15)10-33-20-11-31(6-5-18(20)22(30-33)24(27,28)29)21(34)12-32-16-3-4-17(32)8-14(7-16)23(35)36/h1-2,9,14,16-17H,3-8,10-12H2,(H,35,36)
InChIKeyDWMNUOQYOMXRQZ-UHFFFAOYSA-N
XLogP3.95
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.93
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 118561613) is 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is O=C(O)C1CC2CCC(C1)N2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1.
What is the InChIKey of 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is DWMNUOQYOMXRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF4N4O3/c25-15-2-1-13(19(26)9-15)10-33-20-11-31(6-5-18(20)22(30-33)24(27,28)29)21(34)12-32-16-3-4-17(32)8-14(7-16)23(35)36/h1-2,9,14,16-17H,3-8,10-12H2,(H,35,36).
What are the key properties of 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 528.93 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 118561613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).