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

C28H25ClF4N4O4 — CID 134168048

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[ethyl(methyl)carbamoyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCCN(C)C(=O)N1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C28H25ClF4N4O4/c1-3-35(2)26(41)36-12-9-17-21(14-36)37(34-23(17)16-8-7-15(25(39)40)13-20(16)30)24(38)22-18(5-4-6-19(22)29)27(10-11-27)28(31,32)33/h4-8,13H,3,9-12,14H2,1-2H3,(H,39,40)
InChIKeyUXXDKXZCLLXWSI-UHFFFAOYSA-N
MW592.98 g/mol
LogP5.75
Rot. Bonds5

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

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[ethyl(methyl)carbamoyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 134168048) has the molecular formula C28H25ClF4N4O4 and a molecular weight of 592.98 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[ethyl(methyl)carbamoyl]-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-[ethyl(methyl)carbamoyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID134168048
Molecular FormulaC28H25ClF4N4O4
Molecular Weight592.98 g/mol
Exact Mass592.15
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[ethyl(methyl)carbamoyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCCN(C)C(=O)N1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C28H25ClF4N4O4/c1-3-35(2)26(41)36-12-9-17-21(14-36)37(34-23(17)16-8-7-15(25(39)40)13-20(16)30)24(38)22-18(5-4-6-19(22)29)27(10-11-27)28(31,32)33/h4-8,13H,3,9-12,14H2,1-2H3,(H,39,40)
InChIKeyUXXDKXZCLLXWSI-UHFFFAOYSA-N
XLogP5.75
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.98
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[ethyl(methyl)carbamoyl]-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-[ethyl(methyl)carbamoyl]-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-[ethyl(methyl)carbamoyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (CID 134168048) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[ethyl(methyl)carbamoyl]-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-[ethyl(methyl)carbamoyl]-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-[ethyl(methyl)carbamoyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is CCN(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-[ethyl(methyl)carbamoyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is UXXDKXZCLLXWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF4N4O4/c1-3-35(2)26(41)36-12-9-17-21(14-36)37(34-23(17)16-8-7-15(25(39)40)13-20(16)30)24(38)22-18(5-4-6-19(22)29)27(10-11-27)28(31,32)33/h4-8,13H,3,9-12,14H2,1-2H3,(H,39,40).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[ethyl(methyl)carbamoyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[ethyl(methyl)carbamoyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 592.98 g/mol, XLogP of 5.75, 5 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-[ethyl(methyl)carbamoyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 134168048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).