6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide

C20H17F4N5O — CID 177124707

IUPAC6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide
SMILES[H]/N=C/C(=C(\N)C(F)(F)F)c1ccc2cc(C(=O)NCc3ccccc3F)n(C)c2n1
InChIInChI=1S/C20H17F4N5O/c1-29-16(19(30)27-10-12-4-2-3-5-14(12)21)8-11-6-7-15(28-18(11)29)13(9-25)17(26)20(22,23)24/h2-9,25H,10,26H2,1H3,(H,27,30)/b17-13+,25-9+
InChIKeyVONYWOJJGPVGEZ-LUGXCBIBSA-N
MW419.38 g/mol
LogP3.52
Rot. Bonds5

About 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide

6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 177124707) has the molecular formula C20H17F4N5O and a molecular weight of 419.38 g/mol. Its IUPAC name is 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID177124707
Molecular FormulaC20H17F4N5O
Molecular Weight419.38 g/mol
Exact Mass419.14
IUPAC Name6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide
SMILES[H]/N=C/C(=C(\N)C(F)(F)F)c1ccc2cc(C(=O)NCc3ccccc3F)n(C)c2n1
InChIInChI=1S/C20H17F4N5O/c1-29-16(19(30)27-10-12-4-2-3-5-14(12)21)8-11-6-7-15(28-18(11)29)13(9-25)17(26)20(22,23)24/h2-9,25H,10,26H2,1H3,(H,27,30)/b17-13+,25-9+
InChIKeyVONYWOJJGPVGEZ-LUGXCBIBSA-N
XLogP3.52
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[1-(2,2-dimethylpropanoyl)pyrazol-4-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide
CID 178094824
4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate
CID 178094835
4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl butanedioate
CID 178094813
methyl 6-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
CID 162683698
4-amino-1-ethyl-N-[(2-fluorophenyl)methyl]pyrrole-2-carboxamide
CID 43642339
6-(tert-butylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369670
N-[[2-(fluoromethyl)phenyl]methyl]-1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 171835080
4-amino-N-[(2-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 43642341
6-(2-chloroanilino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369705
N-[(2-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 10889774
6-(2-ethylanilino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369694
N-[(2-fluorophenyl)methyl]-6-hydrazinylpyridazine-3-carboxamide
CID 62248326

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide (CID 177124707) is 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide is [H]/N=C/C(=C(\N)C(F)(F)F)c1ccc2cc(C(=O)NCc3ccccc3F)n(C)c2n1.
What is the InChIKey of 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is VONYWOJJGPVGEZ-LUGXCBIBSA-N. The full InChI is InChI=1S/C20H17F4N5O/c1-29-16(19(30)27-10-12-4-2-3-5-14(12)21)8-11-6-7-15(28-18(11)29)13(9-25)17(26)20(22,23)24/h2-9,25H,10,26H2,1H3,(H,27,30)/b17-13+,25-9+.
What are the key properties of 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide?
6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 419.38 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 177124707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).