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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Related Compounds

1,8-Naphthyridine-2-carboxylic acid
CID 735156
3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-phenyl-pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 16072895
2-[1-[2-[[Ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225801
3-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 89523011
4-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 89523537
4-[4-(2-Butyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 11167180
4-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 11316515
4-[4-(5,7-Dimethyl-2-propyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 11374350
2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid
CID 44320733
4-(2-ethyl-3H-imidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 20887719

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).