methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate

C21H20F3N3O3 — CID 138501191

IUPACmethyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1N(c1ccc2[nH]c(C)cc2c1)C(O)C(F)(F)F
InChIInChI=1S/C21H20F3N3O3/c1-11-7-13-8-15(5-6-17(13)26-11)27(20(29)21(22,23)24)18-16(19(28)30-2)9-14(10-25-18)12-3-4-12/h5-10,12,20,26,29H,3-4H2,1-2H3
InChIKeyQTECQKSWBZGBQM-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.55
Rot. Bonds5

About methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate

methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate (PubChem CID 138501191) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate
PubChem CID138501191
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Namemethyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1N(c1ccc2[nH]c(C)cc2c1)C(O)C(F)(F)F
InChIInChI=1S/C21H20F3N3O3/c1-11-7-13-8-15(5-6-17(13)26-11)27(20(29)21(22,23)24)18-16(19(28)30-2)9-14(10-25-18)12-3-4-12/h5-10,12,20,26,29H,3-4H2,1-2H3
InChIKeyQTECQKSWBZGBQM-UHFFFAOYSA-N
XLogP4.55
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate (CID 138501191) is methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1N(c1ccc2[nH]c(C)cc2c1)C(O)C(F)(F)F.
What is the InChIKey of methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate?
The InChIKey is QTECQKSWBZGBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-11-7-13-8-15(5-6-17(13)26-11)27(20(29)21(22,23)24)18-16(19(28)30-2)9-14(10-25-18)12-3-4-12/h5-10,12,20,26,29H,3-4H2,1-2H3.
What are the key properties of methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate?
methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate has a molecular weight of 419.40 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 138501191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).