methyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate

C20H16F3N3O3 — CID 90152720

IUPACmethyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1cccc2[nH]ccc12
InChIInChI=1S/C20H16F3N3O3/c1-29-18(27)14-9-12(11-5-6-11)10-25-17(14)26(19(28)20(21,22)23)16-4-2-3-15-13(16)7-8-24-15/h2-4,7-11,24H,5-6H2,1H3
InChIKeyAWCMITFTLMGGKT-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.45
Rot. Bonds4

About methyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate

methyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (PubChem CID 90152720) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
PubChem CID90152720
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Namemethyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1cccc2[nH]ccc12
InChIInChI=1S/C20H16F3N3O3/c1-29-18(27)14-9-12(11-5-6-11)10-25-17(14)26(19(28)20(21,22)23)16-4-2-3-15-13(16)7-8-24-15/h2-4,7-11,24H,5-6H2,1H3
InChIKeyAWCMITFTLMGGKT-UHFFFAOYSA-N
XLogP4.45
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (CID 90152720) is methyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1cccc2[nH]ccc12.
What is the InChIKey of methyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The InChIKey is AWCMITFTLMGGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-29-18(27)14-9-12(11-5-6-11)10-25-17(14)26(19(28)20(21,22)23)16-4-2-3-15-13(16)7-8-24-15/h2-4,7-11,24H,5-6H2,1H3.
What are the key properties of methyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
methyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate has a molecular weight of 403.36 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[1H-indol-4-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 90152720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).