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

C25H15ClF4N4O4 — CID 73336189

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NC4CC4)cnc23)c(F)c1
InChIInChI=1S/C25H15ClF4N4O4/c26-16-3-1-2-15(25(28,29)30)19(16)23(36)34-18-9-12(22(35)32-13-5-6-13)10-31-21(18)20(33-34)14-7-4-11(24(37)38)8-17(14)27/h1-4,7-10,13H,5-6H2,(H,32,35)(H,37,38)
InChIKeyXJLOMCIFVCBGQP-UHFFFAOYSA-N
MW546.86 g/mol
LogP5.19
Rot. Bonds5

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 73336189) has the molecular formula C25H15ClF4N4O4 and a molecular weight of 546.86 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID73336189
Molecular FormulaC25H15ClF4N4O4
Molecular Weight546.86 g/mol
Exact Mass546.07
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NC4CC4)cnc23)c(F)c1
InChIInChI=1S/C25H15ClF4N4O4/c26-16-3-1-2-15(25(28,29)30)19(16)23(36)34-18-9-12(22(35)32-13-5-6-13)10-31-21(18)20(33-34)14-7-4-11(24(37)38)8-17(14)27/h1-4,7-10,13H,5-6H2,(H,32,35)(H,37,38)
InChIKeyXJLOMCIFVCBGQP-UHFFFAOYSA-N
XLogP5.19
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.86
LogP ≤ 55.19
H-Bond Donors ≤ 52
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-(cyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 73336189) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NC4CC4)cnc23)c(F)c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is XJLOMCIFVCBGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF4N4O4/c26-16-3-1-2-15(25(28,29)30)19(16)23(36)34-18-9-12(22(35)32-13-5-6-13)10-31-21(18)20(33-34)14-7-4-11(24(37)38)8-17(14)27/h1-4,7-10,13H,5-6H2,(H,32,35)(H,37,38).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 546.86 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 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-(cyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73336189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).