2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid

C17H12F5N3O3 — CID 19497189

IUPAC2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c2nc(-c3cccc(OC(F)F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C17H12F5N3O3/c1-8-14-11(17(20,21)22)6-12(23-15(14)25(24-8)7-13(26)27)9-3-2-4-10(5-9)28-16(18)19/h2-6,16H,7H2,1H3,(H,26,27)
InChIKeyJJCZQNNXTPMPBD-UHFFFAOYSA-N
MW401.29 g/mol
LogP4.11
Rot. Bonds5

About 2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid

2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid (PubChem CID 19497189) has the molecular formula C17H12F5N3O3 and a molecular weight of 401.29 g/mol. Its IUPAC name is 2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid
PubChem CID19497189
Molecular FormulaC17H12F5N3O3
Molecular Weight401.29 g/mol
Exact Mass401.08
IUPAC Name2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c2nc(-c3cccc(OC(F)F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C17H12F5N3O3/c1-8-14-11(17(20,21)22)6-12(23-15(14)25(24-8)7-13(26)27)9-3-2-4-10(5-9)28-16(18)19/h2-6,16H,7H2,1H3,(H,26,27)
InChIKeyJJCZQNNXTPMPBD-UHFFFAOYSA-N
XLogP4.11
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid (CID 19497189) is 2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid is Cc1nn(CC(=O)O)c2nc(-c3cccc(OC(F)F)c3)cc(C(F)(F)F)c12.
What is the InChIKey of 2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid?
The InChIKey is JJCZQNNXTPMPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3O3/c1-8-14-11(17(20,21)22)6-12(23-15(14)25(24-8)7-13(26)27)9-3-2-4-10(5-9)28-16(18)19/h2-6,16H,7H2,1H3,(H,26,27).
What are the key properties of 2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid?
2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid has a molecular weight of 401.29 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 19497189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).