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

C25H17F4N3O3 — CID 129080981

IUPAC3-fluoro-4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
SMILESCc1cccc(C2(C(F)(F)F)CC2)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21
InChIInChI=1S/C25H17F4N3O3/c1-13-4-2-5-16(24(9-10-24)25(27,28)29)19(13)22(33)32-18-6-3-11-30-21(18)20(31-32)15-8-7-14(23(34)35)12-17(15)26/h2-8,11-12H,9-10H2,1H3,(H,34,35)
InChIKeyJNZCCNGPIZRVPY-UHFFFAOYSA-N
MW483.42 g/mol
LogP5.53
Rot. Bonds4

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

3-fluoro-4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid (PubChem CID 129080981) has the molecular formula C25H17F4N3O3 and a molecular weight of 483.42 g/mol. Its IUPAC name is 3-fluoro-4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
PubChem CID129080981
Molecular FormulaC25H17F4N3O3
Molecular Weight483.42 g/mol
Exact Mass483.12
IUPAC Name3-fluoro-4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
SMILESCc1cccc(C2(C(F)(F)F)CC2)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21
InChIInChI=1S/C25H17F4N3O3/c1-13-4-2-5-16(24(9-10-24)25(27,28)29)19(13)22(33)32-18-6-3-11-30-21(18)20(31-32)15-8-7-14(23(34)35)12-17(15)26/h2-8,11-12H,9-10H2,1H3,(H,34,35)
InChIKeyJNZCCNGPIZRVPY-UHFFFAOYSA-N
XLogP5.53
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.53
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-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid (CID 129080981) is 3-fluoro-4-[1-[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-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid is Cc1cccc(C2(C(F)(F)F)CC2)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21.
What is the InChIKey of 3-fluoro-4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is JNZCCNGPIZRVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N3O3/c1-13-4-2-5-16(24(9-10-24)25(27,28)29)19(13)22(33)32-18-6-3-11-30-21(18)20(31-32)15-8-7-14(23(34)35)12-17(15)26/h2-8,11-12H,9-10H2,1H3,(H,34,35).
What are the key properties of 3-fluoro-4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
3-fluoro-4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 483.42 g/mol, XLogP of 5.53, 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-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 129080981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).