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

C25H16F5N3O3 — CID 129080997

IUPAC3-fluoro-4-[1-[3-fluoro-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
SMILESCc1c(F)ccc(C2(C(F)(F)F)CC2)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21
InChIInChI=1S/C25H16F5N3O3/c1-12-16(26)7-6-15(24(8-9-24)25(28,29)30)19(12)22(34)33-18-3-2-10-31-21(18)20(32-33)14-5-4-13(23(35)36)11-17(14)27/h2-7,10-11H,8-9H2,1H3,(H,35,36)
InChIKeyPRBNXYZWCBGOFY-UHFFFAOYSA-N
MW501.41 g/mol
LogP5.67
Rot. Bonds4

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

3-fluoro-4-[1-[3-fluoro-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid (PubChem CID 129080997) has the molecular formula C25H16F5N3O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is 3-fluoro-4-[1-[3-fluoro-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-[3-fluoro-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
PubChem CID129080997
Molecular FormulaC25H16F5N3O3
Molecular Weight501.41 g/mol
Exact Mass501.11
IUPAC Name3-fluoro-4-[1-[3-fluoro-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
SMILESCc1c(F)ccc(C2(C(F)(F)F)CC2)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21
InChIInChI=1S/C25H16F5N3O3/c1-12-16(26)7-6-15(24(8-9-24)25(28,29)30)19(12)22(34)33-18-3-2-10-31-21(18)20(32-33)14-5-4-13(23(35)36)11-17(14)27/h2-7,10-11H,8-9H2,1H3,(H,35,36)
InChIKeyPRBNXYZWCBGOFY-UHFFFAOYSA-N
XLogP5.67
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[3-fluoro-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[1-[3-fluoro-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid (CID 129080997) is 3-fluoro-4-[1-[3-fluoro-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[1-[3-fluoro-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[1-[3-fluoro-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid is Cc1c(F)ccc(C2(C(F)(F)F)CC2)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21.
What is the InChIKey of 3-fluoro-4-[1-[3-fluoro-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is PRBNXYZWCBGOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5N3O3/c1-12-16(26)7-6-15(24(8-9-24)25(28,29)30)19(12)22(34)33-18-3-2-10-31-21(18)20(32-33)14-5-4-13(23(35)36)11-17(14)27/h2-7,10-11H,8-9H2,1H3,(H,35,36).
What are the key properties of 3-fluoro-4-[1-[3-fluoro-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
3-fluoro-4-[1-[3-fluoro-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 501.41 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[3-fluoro-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 129080997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).