methyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate

C22H19F3N4O4 — CID 129246424

IUPACmethyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CC(=O)c2c([nH]c(-c3ccncc3OCC(F)(F)F)c2Nc2ccccc2)C1
InChIInChI=1S/C22H19F3N4O4/c1-32-21(31)29-10-15-18(16(30)11-29)20(27-13-5-3-2-4-6-13)19(28-15)14-7-8-26-9-17(14)33-12-22(23,24)25/h2-9,27-28H,10-12H2,1H3
InChIKeyHZNTXLSMBDTXMI-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.53
Rot. Bonds5

About methyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate

methyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate (PubChem CID 129246424) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is methyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
PubChem CID129246424
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Namemethyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CC(=O)c2c([nH]c(-c3ccncc3OCC(F)(F)F)c2Nc2ccccc2)C1
InChIInChI=1S/C22H19F3N4O4/c1-32-21(31)29-10-15-18(16(30)11-29)20(27-13-5-3-2-4-6-13)19(28-15)14-7-8-26-9-17(14)33-12-22(23,24)25/h2-9,27-28H,10-12H2,1H3
InChIKeyHZNTXLSMBDTXMI-UHFFFAOYSA-N
XLogP4.53
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate (CID 129246424) is methyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate is COC(=O)N1CC(=O)c2c([nH]c(-c3ccncc3OCC(F)(F)F)c2Nc2ccccc2)C1.
What is the InChIKey of methyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate?
The InChIKey is HZNTXLSMBDTXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-32-21(31)29-10-15-18(16(30)11-29)20(27-13-5-3-2-4-6-13)19(28-15)14-7-8-26-9-17(14)33-12-22(23,24)25/h2-9,27-28H,10-12H2,1H3.
What are the key properties of methyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate?
methyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate has a molecular weight of 460.41 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 129246424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).