1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid

C24H26ClF4N3O4 — CID 118561322

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
SMILESCCOC(=O)C1CCC(C2CN(C(=O)O)Cc3c2c(C(F)(F)F)nn3Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H26ClF4N3O4/c1-2-36-22(33)14-5-3-13(4-6-14)17-11-31(23(34)35)12-19-20(17)21(24(27,28)29)30-32(19)10-15-7-8-16(25)9-18(15)26/h7-9,13-14,17H,2-6,10-12H2,1H3,(H,34,35)
InChIKeyPBWREHMDFRPNTA-UHFFFAOYSA-N
MW531.93 g/mol
LogP5.69
Rot. Bonds5

About 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid

1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid (PubChem CID 118561322) has the molecular formula C24H26ClF4N3O4 and a molecular weight of 531.93 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
PubChem CID118561322
Molecular FormulaC24H26ClF4N3O4
Molecular Weight531.93 g/mol
Exact Mass531.15
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
SMILESCCOC(=O)C1CCC(C2CN(C(=O)O)Cc3c2c(C(F)(F)F)nn3Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H26ClF4N3O4/c1-2-36-22(33)14-5-3-13(4-6-14)17-11-31(23(34)35)12-19-20(17)21(24(27,28)29)30-32(19)10-15-7-8-16(25)9-18(15)26/h7-9,13-14,17H,2-6,10-12H2,1H3,(H,34,35)
InChIKeyPBWREHMDFRPNTA-UHFFFAOYSA-N
XLogP5.69
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.93
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid (CID 118561322) is 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid is CCOC(=O)C1CCC(C2CN(C(=O)O)Cc3c2c(C(F)(F)F)nn3Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid?
The InChIKey is PBWREHMDFRPNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF4N3O4/c1-2-36-22(33)14-5-3-13(4-6-14)17-11-31(23(34)35)12-19-20(17)21(24(27,28)29)30-32(19)10-15-7-8-16(25)9-18(15)26/h7-9,13-14,17H,2-6,10-12H2,1H3,(H,34,35).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid?
1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid has a molecular weight of 531.93 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 118561322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).