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

C19H12F3N3O2 — CID 68515927

IUPAC1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)cnc2n1Cc1ccc2ccccc2n1
InChIInChI=1S/C19H12F3N3O2/c20-19(21,22)13-7-12-8-16(18(26)27)25(17(12)23-9-13)10-14-6-5-11-3-1-2-4-15(11)24-14/h1-9H,10H2,(H,26,27)
InChIKeyXMEMFBJIEADIHZ-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.35
Rot. Bonds3

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

1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 68515927) has the molecular formula C19H12F3N3O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID68515927
Molecular FormulaC19H12F3N3O2
Molecular Weight371.32 g/mol
Exact Mass371.09
IUPAC Name1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)cnc2n1Cc1ccc2ccccc2n1
InChIInChI=1S/C19H12F3N3O2/c20-19(21,22)13-7-12-8-16(18(26)27)25(17(12)23-9-13)10-14-6-5-11-3-1-2-4-15(11)24-14/h1-9H,10H2,(H,26,27)
InChIKeyXMEMFBJIEADIHZ-UHFFFAOYSA-N
XLogP4.35
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 68515927) is 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid is O=C(O)c1cc2cc(C(F)(F)F)cnc2n1Cc1ccc2ccccc2n1.
What is the InChIKey of 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is XMEMFBJIEADIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2/c20-19(21,22)13-7-12-8-16(18(26)27)25(17(12)23-9-13)10-14-6-5-11-3-1-2-4-15(11)24-14/h1-9H,10H2,(H,26,27).
What are the key properties of 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 371.32 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 68515927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).