4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid

C27H23ClF4N4O4 — CID 134168047

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)N1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C27H23ClF4N4O4/c1-34(2)25(40)35-11-8-16-20(13-35)36(33-22(16)15-7-6-14(24(38)39)12-19(15)29)23(37)21-17(4-3-5-18(21)28)26(9-10-26)27(30,31)32/h3-7,12H,8-11,13H2,1-2H3,(H,38,39)
InChIKeyOKJVTVZORKRRJP-UHFFFAOYSA-N
MW578.95 g/mol
LogP5.36
Rot. Bonds4

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 134168047) has the molecular formula C27H23ClF4N4O4 and a molecular weight of 578.95 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID134168047
Molecular FormulaC27H23ClF4N4O4
Molecular Weight578.95 g/mol
Exact Mass578.13
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)N1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C27H23ClF4N4O4/c1-34(2)25(40)35-11-8-16-20(13-35)36(33-22(16)15-7-6-14(24(38)39)12-19(15)29)23(37)21-17(4-3-5-18(21)28)26(9-10-26)27(30,31)32/h3-7,12H,8-11,13H2,1-2H3,(H,38,39)
InChIKeyOKJVTVZORKRRJP-UHFFFAOYSA-N
XLogP5.36
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.95
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (CID 134168047) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is CN(C)C(=O)N1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is OKJVTVZORKRRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N4O4/c1-34(2)25(40)35-11-8-16-20(13-35)36(33-22(16)15-7-6-14(24(38)39)12-19(15)29)23(37)21-17(4-3-5-18(21)28)26(9-10-26)27(30,31)32/h3-7,12H,8-11,13H2,1-2H3,(H,38,39).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 578.95 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(dimethylcarbamoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 134168047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).