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

C25H20F3N3O2 — CID 90152842

IUPAC5-cyclopropyl-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1Nc1ccc2c(ccn2Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C25H20F3N3O2/c26-25(27,28)21-4-2-1-3-17(21)14-31-10-9-16-11-19(7-8-22(16)31)30-23-20(24(32)33)12-18(13-29-23)15-5-6-15/h1-4,7-13,15H,5-6,14H2,(H,29,30)(H,32,33)
InChIKeyQMIUIKFMLJMZFY-UHFFFAOYSA-N
MW451.45 g/mol
LogP6.42
Rot. Bonds6

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

5-cyclopropyl-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]pyridine-3-carboxylic acid (PubChem CID 90152842) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]pyridine-3-carboxylic acid
PubChem CID90152842
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name5-cyclopropyl-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1Nc1ccc2c(ccn2Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C25H20F3N3O2/c26-25(27,28)21-4-2-1-3-17(21)14-31-10-9-16-11-19(7-8-22(16)31)30-23-20(24(32)33)12-18(13-29-23)15-5-6-15/h1-4,7-13,15H,5-6,14H2,(H,29,30)(H,32,33)
InChIKeyQMIUIKFMLJMZFY-UHFFFAOYSA-N
XLogP6.42
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 56.42
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-[[2-(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-cyclopropyl-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]pyridine-3-carboxylic acid (CID 90152842) is 5-cyclopropyl-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]pyridine-3-carboxylic acid is O=C(O)c1cc(C2CC2)cnc1Nc1ccc2c(ccn2Cc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 5-cyclopropyl-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is QMIUIKFMLJMZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c26-25(27,28)21-4-2-1-3-17(21)14-31-10-9-16-11-19(7-8-22(16)31)30-23-20(24(32)33)12-18(13-29-23)15-5-6-15/h1-4,7-13,15H,5-6,14H2,(H,29,30)(H,32,33).
What are the key properties of 5-cyclopropyl-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]pyridine-3-carboxylic acid?
5-cyclopropyl-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 451.45 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 90152842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).