1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid

C16H10F4N2O2 — CID 66863517

IUPAC1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)cnc2n1Cc1cccc(F)c1
InChIInChI=1S/C16H10F4N2O2/c17-12-3-1-2-9(4-12)8-22-13(15(23)24)6-10-5-11(16(18,19)20)7-21-14(10)22/h1-7H,8H2,(H,23,24)
InChIKeyKNYVCXSWOOSCJJ-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.94
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid

1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 66863517) has the molecular formula C16H10F4N2O2 and a molecular weight of 338.26 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID66863517
Molecular FormulaC16H10F4N2O2
Molecular Weight338.26 g/mol
Exact Mass338.07
IUPAC Name1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)cnc2n1Cc1cccc(F)c1
InChIInChI=1S/C16H10F4N2O2/c17-12-3-1-2-9(4-12)8-22-13(15(23)24)6-10-5-11(16(18,19)20)7-21-14(10)22/h1-7H,8H2,(H,23,24)
InChIKeyKNYVCXSWOOSCJJ-UHFFFAOYSA-N
XLogP3.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 66863517) is 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid is O=C(O)c1cc2cc(C(F)(F)F)cnc2n1Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is KNYVCXSWOOSCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N2O2/c17-12-3-1-2-9(4-12)8-22-13(15(23)24)6-10-5-11(16(18,19)20)7-21-14(10)22/h1-7H,8H2,(H,23,24).
What are the key properties of 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 338.26 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 66863517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).