methyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate

C25H22FN3O2 — CID 90152874

IUPACmethyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)c(-c1ccccc1F)cn2C
InChIInChI=1S/C25H22FN3O2/c1-29-14-21(18-5-3-4-6-22(18)26)19-12-17(9-10-23(19)29)28-24-20(25(30)31-2)11-16(13-27-24)15-7-8-15/h3-6,9-15H,7-8H2,1-2H3,(H,27,28)
InChIKeyXJRJUCACEKWKKB-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.79
Rot. Bonds5

About methyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate

methyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate (PubChem CID 90152874) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate
PubChem CID90152874
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Namemethyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)c(-c1ccccc1F)cn2C
InChIInChI=1S/C25H22FN3O2/c1-29-14-21(18-5-3-4-6-22(18)26)19-12-17(9-10-23(19)29)28-24-20(25(30)31-2)11-16(13-27-24)15-7-8-15/h3-6,9-15H,7-8H2,1-2H3,(H,27,28)
InChIKeyXJRJUCACEKWKKB-UHFFFAOYSA-N
XLogP5.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate (CID 90152874) is methyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)c(-c1ccccc1F)cn2C.
What is the InChIKey of methyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate?
The InChIKey is XJRJUCACEKWKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-29-14-21(18-5-3-4-6-22(18)26)19-12-17(9-10-23(19)29)28-24-20(25(30)31-2)11-16(13-27-24)15-7-8-15/h3-6,9-15H,7-8H2,1-2H3,(H,27,28).
What are the key properties of methyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate?
methyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 90152874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).