2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide

C21H19F3N4O2 — CID 134463462

IUPAC2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide
SMILESCN(CCn1ccc(C(=O)Nc2cccnc2)c1C=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O2/c1-27(17-6-4-15(5-7-17)21(22,23)24)11-12-28-10-8-18(19(28)14-29)20(30)26-16-3-2-9-25-13-16/h2-10,13-14H,11-12H2,1H3,(H,26,30)
InChIKeySCANPGPMZORFBL-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.10
Rot. Bonds7

About 2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide

2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide (PubChem CID 134463462) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide
PubChem CID134463462
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide
SMILESCN(CCn1ccc(C(=O)Nc2cccnc2)c1C=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O2/c1-27(17-6-4-15(5-7-17)21(22,23)24)11-12-28-10-8-18(19(28)14-29)20(30)26-16-3-2-9-25-13-16/h2-10,13-14H,11-12H2,1H3,(H,26,30)
InChIKeySCANPGPMZORFBL-UHFFFAOYSA-N
XLogP4.10
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-N-(2-fluorophenyl)butanamide
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Cmdc.202100576, 18c
CID 156907372
N-(4-acetylphenyl)-4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)benzamide
CID 1354369
1-[(4-fluorophenyl)methyl]-N5-hydroxy-N3-isopropyl-N5-methyl-pyrrolo[2,3-c]pyridine-3,5-dicarboxamide
CID 16112967
4-(2-anilino-2-oxo-acetyl)-N-(3,4-difluorophenyl)-1-methyl-pyrrole-2-carboxamide
CID 130408553
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CID 130408571
4-[2-(benzylamino)-2-oxo-acetyl]-N-(3,4-difluorophenyl)-1-methyl-pyrrole-2-carboxamide
CID 130421469
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CID 775576
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CID 162492459
3-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]-N-pyridin-3-ylpropanamide
CID 5067063
2'-[(4-Aminophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
CID 10712033
2-{6-Benzyl-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-D]pyridazin-2-YL}-N-[(pyridin-2-YL)methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide?
The IUPAC name of 2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide (CID 134463462) is 2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide.
What is the SMILES notation for 2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide?
The canonical SMILES for 2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide is CN(CCn1ccc(C(=O)Nc2cccnc2)c1C=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide?
The InChIKey is SCANPGPMZORFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-27(17-6-4-15(5-7-17)21(22,23)24)11-12-28-10-8-18(19(28)14-29)20(30)26-16-3-2-9-25-13-16/h2-10,13-14H,11-12H2,1H3,(H,26,30).
What are the key properties of 2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide?
2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide has a molecular weight of 416.40 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-1-[2-[N-methyl-4-(trifluoromethyl)anilino]ethyl]-N-pyridin-3-ylpyrrole-3-carboxamide is sourced from PubChem (CID 134463462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).