3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid

C17H13ClF3N3O2 — CID 90216398

IUPAC3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Nc1cn(CCC(F)(F)F)c2ccc(Cl)cc12
InChIInChI=1S/C17H13ClF3N3O2/c18-10-1-2-15-12(7-10)14(9-24(15)6-4-17(19,20)21)23-13-8-22-5-3-11(13)16(25)26/h1-3,5,7-9,23H,4,6H2,(H,25,26)
InChIKeyWAMJDGIWWXXCGE-UHFFFAOYSA-N
MW383.76 g/mol
LogP5.08
Rot. Bonds5

About 3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid

3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid (PubChem CID 90216398) has the molecular formula C17H13ClF3N3O2 and a molecular weight of 383.76 g/mol. Its IUPAC name is 3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid
PubChem CID90216398
Molecular FormulaC17H13ClF3N3O2
Molecular Weight383.76 g/mol
Exact Mass383.06
IUPAC Name3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Nc1cn(CCC(F)(F)F)c2ccc(Cl)cc12
InChIInChI=1S/C17H13ClF3N3O2/c18-10-1-2-15-12(7-10)14(9-24(15)6-4-17(19,20)21)23-13-8-22-5-3-11(13)16(25)26/h1-3,5,7-9,23H,4,6H2,(H,25,26)
InChIKeyWAMJDGIWWXXCGE-UHFFFAOYSA-N
XLogP5.08
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.76
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid (CID 90216398) is 3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1Nc1cn(CCC(F)(F)F)c2ccc(Cl)cc12.
What is the InChIKey of 3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid?
The InChIKey is WAMJDGIWWXXCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2/c18-10-1-2-15-12(7-10)14(9-24(15)6-4-17(19,20)21)23-13-8-22-5-3-11(13)16(25)26/h1-3,5,7-9,23H,4,6H2,(H,25,26).
What are the key properties of 3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid?
3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid has a molecular weight of 383.76 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 90216398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).