4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

C26H17ClF4N4O4 — CID 73295249

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCN(C(=O)c1cnc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)C1CC1
InChIInChI=1S/C26H17ClF4N4O4/c1-34(14-6-7-14)23(36)13-10-19-22(32-11-13)21(15-8-5-12(25(38)39)9-18(15)28)33-35(19)24(37)20-16(26(29,30)31)3-2-4-17(20)27/h2-5,8-11,14H,6-7H2,1H3,(H,38,39)
InChIKeyKPPSRVSRXSXIEN-UHFFFAOYSA-N
MW560.89 g/mol
LogP5.53
Rot. Bonds5

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 73295249) has the molecular formula C26H17ClF4N4O4 and a molecular weight of 560.89 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID73295249
Molecular FormulaC26H17ClF4N4O4
Molecular Weight560.89 g/mol
Exact Mass560.09
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCN(C(=O)c1cnc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)C1CC1
InChIInChI=1S/C26H17ClF4N4O4/c1-34(14-6-7-14)23(36)13-10-19-22(32-11-13)21(15-8-5-12(25(38)39)9-18(15)28)33-35(19)24(37)20-16(26(29,30)31)3-2-4-17(20)27/h2-5,8-11,14H,6-7H2,1H3,(H,38,39)
InChIKeyKPPSRVSRXSXIEN-UHFFFAOYSA-N
XLogP5.53
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.89
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 73295249) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is CN(C(=O)c1cnc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)C1CC1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is KPPSRVSRXSXIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF4N4O4/c1-34(14-6-7-14)23(36)13-10-19-22(32-11-13)21(15-8-5-12(25(38)39)9-18(15)28)33-35(19)24(37)20-16(26(29,30)31)3-2-4-17(20)27/h2-5,8-11,14H,6-7H2,1H3,(H,38,39).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 560.89 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[cyclopropyl(methyl)carbamoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).