5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide

C29H24F4N4O2 — CID 146323848

IUPAC5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
SMILESC=NC1=C(/C(=C\C)c2ccc(C(F)(F)F)c(C(=O)Nc3ccc(F)cc3)c2)C(C)(C)C(=O)N1c1ccccn1
InChIInChI=1S/C29H24F4N4O2/c1-5-20(24-25(34-4)37(27(39)28(24,2)3)23-8-6-7-15-35-23)17-9-14-22(29(31,32)33)21(16-17)26(38)36-19-12-10-18(30)11-13-19/h5-16H,4H2,1-3H3,(H,36,38)/b20-5-
InChIKeyWNBLNKXKIUNPFX-SDPNRITHSA-N
MW536.53 g/mol
LogP6.88
Rot. Bonds6

About 5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide

5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide (PubChem CID 146323848) has the molecular formula C29H24F4N4O2 and a molecular weight of 536.53 g/mol. Its IUPAC name is 5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
PubChem CID146323848
Molecular FormulaC29H24F4N4O2
Molecular Weight536.53 g/mol
Exact Mass536.18
IUPAC Name5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
SMILESC=NC1=C(/C(=C\C)c2ccc(C(F)(F)F)c(C(=O)Nc3ccc(F)cc3)c2)C(C)(C)C(=O)N1c1ccccn1
InChIInChI=1S/C29H24F4N4O2/c1-5-20(24-25(34-4)37(27(39)28(24,2)3)23-8-6-7-15-35-23)17-9-14-22(29(31,32)33)21(16-17)26(38)36-19-12-10-18(30)11-13-19/h5-16H,4H2,1-3H3,(H,36,38)/b20-5-
InChIKeyWNBLNKXKIUNPFX-SDPNRITHSA-N
XLogP6.88
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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N-(5-amino-2-pyridinyl)-4-trifluoromethylbenzamide
CID 24752865
4-propan-2-yl-N-pyridin-2-ylbenzamide
CID 898760
Imnopitant
CID 9808518
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
3-(2-(6-aminopyridin-3-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16109023
N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide
CID 24812718
2-methyl-N-pyridin-2-ylbenzamide
CID 799062
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 56929808

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide (CID 146323848) is 5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide is C=NC1=C(/C(=C\C)c2ccc(C(F)(F)F)c(C(=O)Nc3ccc(F)cc3)c2)C(C)(C)C(=O)N1c1ccccn1.
What is the InChIKey of 5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The InChIKey is WNBLNKXKIUNPFX-SDPNRITHSA-N. The full InChI is InChI=1S/C29H24F4N4O2/c1-5-20(24-25(34-4)37(27(39)28(24,2)3)23-8-6-7-15-35-23)17-9-14-22(29(31,32)33)21(16-17)26(38)36-19-12-10-18(30)11-13-19/h5-16H,4H2,1-3H3,(H,36,38)/b20-5-.
What are the key properties of 5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide has a molecular weight of 536.53 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 146323848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).