N-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide

C20H18F4N4O3 — CID 155767914

IUPACN-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide
SMILES[2H]C([2H])([2H])n1c(C)c(C(=O)Nc2ccc(F)c([N+]#[C-])c2)c(C)c1C(=O)C(=O)NC(C)C(F)(F)F
InChIInChI=1S/C20H18F4N4O3/c1-9-15(18(30)27-12-6-7-13(21)14(8-12)25-4)10(2)28(5)16(9)17(29)19(31)26-11(3)20(22,23)24/h6-8,11H,1-3,5H3,(H,26,31)(H,27,30)/i5D3
InChIKeyUMEPGNRNVZQWTI-VPYROQPTSA-N
MW441.40 g/mol
LogP3.83
Rot. Bonds6

About N-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide

N-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide (PubChem CID 155767914) has the molecular formula C20H18F4N4O3 and a molecular weight of 441.40 g/mol. Its IUPAC name is N-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide
PubChem CID155767914
Molecular FormulaC20H18F4N4O3
Molecular Weight441.40 g/mol
Exact Mass441.15
IUPAC NameN-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide
SMILES[2H]C([2H])([2H])n1c(C)c(C(=O)Nc2ccc(F)c([N+]#[C-])c2)c(C)c1C(=O)C(=O)NC(C)C(F)(F)F
InChIInChI=1S/C20H18F4N4O3/c1-9-15(18(30)27-12-6-7-13(21)14(8-12)25-4)10(2)28(5)16(9)17(29)19(31)26-11(3)20(22,23)24/h6-8,11H,1-3,5H3,(H,26,31)(H,27,30)/i5D3
InChIKeyUMEPGNRNVZQWTI-VPYROQPTSA-N
XLogP3.83
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide
CID 139533682
N-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane
CID 157388665
N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide
CID 155767943
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450309
N-(4-fluoro-3-methylphenyl)-5-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450113
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
N-(3-cyano-4-fluorophenyl)-2-methyl-3-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 154663322
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 159490142
5-[2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449926
(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid
CID 146450034
N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 175344297
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[1-(2-methyl-1,3-oxazol-5-yl)ethylamino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 159132150

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide?
The IUPAC name of N-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide (CID 155767914) is N-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide is [2H]C([2H])([2H])n1c(C)c(C(=O)Nc2ccc(F)c([N+]#[C-])c2)c(C)c1C(=O)C(=O)NC(C)C(F)(F)F.
What is the InChIKey of N-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide?
The InChIKey is UMEPGNRNVZQWTI-VPYROQPTSA-N. The full InChI is InChI=1S/C20H18F4N4O3/c1-9-15(18(30)27-12-6-7-13(21)14(8-12)25-4)10(2)28(5)16(9)17(29)19(31)26-11(3)20(22,23)24/h6-8,11H,1-3,5H3,(H,26,31)(H,27,30)/i5D3.
What are the key properties of N-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide?
N-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide has a molecular weight of 441.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 155767914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).