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

C25H26ClF4N3O3 — CID 118561494

IUPAC8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)C1CC2CCC(C1)C2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
InChIInChI=1S/C25H26ClF4N3O3/c26-17-4-3-15(20(27)9-17)11-33-21-12-32(6-5-18(21)23(31-33)25(28,29)30)22(34)10-19-13-1-2-14(19)8-16(7-13)24(35)36/h3-4,9,13-14,16,19H,1-2,5-8,10-12H2,(H,35,36)
InChIKeyJNKIKWTZCVRMAB-UHFFFAOYSA-N
MW527.95 g/mol
LogP5.15
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]bicyclo[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]bicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 118561494) has the molecular formula C25H26ClF4N3O3 and a molecular weight of 527.95 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]bicyclo[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]bicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID118561494
Molecular FormulaC25H26ClF4N3O3
Molecular Weight527.95 g/mol
Exact Mass527.16
IUPAC Name8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)C1CC2CCC(C1)C2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
InChIInChI=1S/C25H26ClF4N3O3/c26-17-4-3-15(20(27)9-17)11-33-21-12-32(6-5-18(21)23(31-33)25(28,29)30)22(34)10-19-13-1-2-14(19)8-16(7-13)24(35)36/h3-4,9,13-14,16,19H,1-2,5-8,10-12H2,(H,35,36)
InChIKeyJNKIKWTZCVRMAB-UHFFFAOYSA-N
XLogP5.15
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.95
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[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]bicyclo[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]bicyclo[3.2.1]octane-3-carboxylic acid (CID 118561494) is 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[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]bicyclo[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]bicyclo[3.2.1]octane-3-carboxylic acid is O=C(O)C1CC2CCC(C1)C2CC(=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]bicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is JNKIKWTZCVRMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF4N3O3/c26-17-4-3-15(20(27)9-17)11-33-21-12-32(6-5-18(21)23(31-33)25(28,29)30)22(34)10-19-13-1-2-14(19)8-16(7-13)24(35)36/h3-4,9,13-14,16,19H,1-2,5-8,10-12H2,(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]bicyclo[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]bicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 527.95 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]bicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 118561494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).