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

C25H17ClF4N4O4 — CID 73296261

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[2-(dimethylamino)-2-oxoethyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)Cc1cnc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C25H17ClF4N4O4/c1-33(2)19(35)9-12-8-18-22(31-11-12)21(14-7-6-13(24(37)38)10-17(14)27)32-34(18)23(36)20-15(25(28,29)30)4-3-5-16(20)26/h3-8,10-11H,9H2,1-2H3,(H,37,38)
InChIKeyIAHCCNRIJKPZTM-UHFFFAOYSA-N
MW548.88 g/mol
LogP4.93
Rot. Bonds5

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[2-(dimethylamino)-2-oxoethyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 73296261) has the molecular formula C25H17ClF4N4O4 and a molecular weight of 548.88 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[2-(dimethylamino)-2-oxoethyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[2-(dimethylamino)-2-oxoethyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID73296261
Molecular FormulaC25H17ClF4N4O4
Molecular Weight548.88 g/mol
Exact Mass548.09
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[2-(dimethylamino)-2-oxoethyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)Cc1cnc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C25H17ClF4N4O4/c1-33(2)19(35)9-12-8-18-22(31-11-12)21(14-7-6-13(24(37)38)10-17(14)27)32-34(18)23(36)20-15(25(28,29)30)4-3-5-16(20)26/h3-8,10-11H,9H2,1-2H3,(H,37,38)
InChIKeyIAHCCNRIJKPZTM-UHFFFAOYSA-N
XLogP4.93
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.88
LogP ≤ 54.93
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-[2-(dimethylamino)-2-oxoethyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[2-(dimethylamino)-2-oxoethyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 73296261) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[2-(dimethylamino)-2-oxoethyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[2-(dimethylamino)-2-oxoethyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[2-(dimethylamino)-2-oxoethyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is CN(C)C(=O)Cc1cnc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[2-(dimethylamino)-2-oxoethyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is IAHCCNRIJKPZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF4N4O4/c1-33(2)19(35)9-12-8-18-22(31-11-12)21(14-7-6-13(24(37)38)10-17(14)27)32-34(18)23(36)20-15(25(28,29)30)4-3-5-16(20)26/h3-8,10-11H,9H2,1-2H3,(H,37,38).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[2-(dimethylamino)-2-oxoethyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[2-(dimethylamino)-2-oxoethyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 548.88 g/mol, XLogP of 4.93, 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-[2-(dimethylamino)-2-oxoethyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73296261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).