5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid

C25H20F3N3O2 — CID 90152853

IUPAC5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid
SMILESCn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C25H20F3N3O2/c1-31-9-8-16-10-19(30-23-21(24(32)33)11-17(13-29-23)14-2-3-14)12-20(22(16)31)15-4-6-18(7-5-15)25(26,27)28/h4-14H,2-3H2,1H3,(H,29,30)(H,32,33)
InChIKeyAIHOUOCIEYKYQI-UHFFFAOYSA-N
MW451.45 g/mol
LogP6.58
Rot. Bonds5

About 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid

5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid (PubChem CID 90152853) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid
PubChem CID90152853
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid
SMILESCn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C25H20F3N3O2/c1-31-9-8-16-10-19(30-23-21(24(32)33)11-17(13-29-23)14-2-3-14)12-20(22(16)31)15-4-6-18(7-5-15)25(26,27)28/h4-14H,2-3H2,1H3,(H,29,30)(H,32,33)
InChIKeyAIHOUOCIEYKYQI-UHFFFAOYSA-N
XLogP6.58
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid (CID 90152853) is 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid is Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c21.
What is the InChIKey of 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is AIHOUOCIEYKYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c1-31-9-8-16-10-19(30-23-21(24(32)33)11-17(13-29-23)14-2-3-14)12-20(22(16)31)15-4-6-18(7-5-15)25(26,27)28/h4-14H,2-3H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid?
5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 451.45 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 90152853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).