N-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide

C21H20F3N3O3 — CID 160962388

IUPACN-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)C[C@@H](C)C(C)(F)F)cc(C(=O)Nc2ccc(F)c(C#N)c2)n1C
InChIInChI=1S/C21H20F3N3O3/c1-11(21(3,23)24)7-18(28)19(29)15-9-17(27(4)12(15)2)20(30)26-14-5-6-16(22)13(8-14)10-25/h5-6,8-9,11H,7H2,1-4H3,(H,26,30)/t11-/m1/s1
InChIKeyTUDAQQDYDXLUMA-LLVKDONJSA-N
MW419.40 g/mol
LogP4.03
Rot. Bonds7

About N-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide

N-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide (PubChem CID 160962388) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide
PubChem CID160962388
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC NameN-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)C[C@@H](C)C(C)(F)F)cc(C(=O)Nc2ccc(F)c(C#N)c2)n1C
InChIInChI=1S/C21H20F3N3O3/c1-11(21(3,23)24)7-18(28)19(29)15-9-17(27(4)12(15)2)20(30)26-14-5-6-16(22)13(8-14)10-25/h5-6,8-9,11H,7H2,1-4H3,(H,26,30)/t11-/m1/s1
InChIKeyTUDAQQDYDXLUMA-LLVKDONJSA-N
XLogP4.03
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 90467616
N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide
CID 159330964
3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide
CID 158199291
methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate
CID 139551772
N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294819
4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide
CID 134268466
N-(3-cyano-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 155177113
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 62316843
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 172760744
ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate
CID 139551779
N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 158387175
N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide
CID 139551632

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide (CID 160962388) is N-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide is Cc1c(C(=O)C(=O)C[C@@H](C)C(C)(F)F)cc(C(=O)Nc2ccc(F)c(C#N)c2)n1C.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide?
The InChIKey is TUDAQQDYDXLUMA-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-11(21(3,23)24)7-18(28)19(29)15-9-17(27(4)12(15)2)20(30)26-14-5-6-16(22)13(8-14)10-25/h5-6,8-9,11H,7H2,1-4H3,(H,26,30)/t11-/m1/s1.
What are the key properties of N-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide?
N-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide has a molecular weight of 419.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-4-[(4R)-5,5-difluoro-4-methyl-2-oxohexanoyl]-1,5-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 160962388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).