N-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide

C24H22FN5O4 — CID 162203704

IUPACN-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)c2c(C)c(C(=O)C(=O)CC3(c4ncc[nH]4)COC3)c(C)n2C)ccc1F
InChIInChI=1S/C24H22FN5O4/c1-13-19(21(32)18(31)10-24(11-34-12-24)23-27-7-8-28-23)14(2)30(4)20(13)22(33)29-15-5-6-16(25)17(9-15)26-3/h5-9H,10-12H2,1-2,4H3,(H,27,28)(H,29,33)
InChIKeyUCANXZHRRQQFDE-UHFFFAOYSA-N
MW463.47 g/mol
LogP3.42
Rot. Bonds7

About N-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide

N-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 162203704) has the molecular formula C24H22FN5O4 and a molecular weight of 463.47 g/mol. Its IUPAC name is N-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID162203704
Molecular FormulaC24H22FN5O4
Molecular Weight463.47 g/mol
Exact Mass463.17
IUPAC NameN-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)c2c(C)c(C(=O)C(=O)CC3(c4ncc[nH]4)COC3)c(C)n2C)ccc1F
InChIInChI=1S/C24H22FN5O4/c1-13-19(21(32)18(31)10-24(11-34-12-24)23-27-7-8-28-23)14(2)30(4)20(13)22(33)29-15-5-6-16(25)17(9-15)26-3/h5-9H,10-12H2,1-2,4H3,(H,27,28)(H,29,33)
InChIKeyUCANXZHRRQQFDE-UHFFFAOYSA-N
XLogP3.42
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide
CID 155767943
3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(3,3-difluoro-1-prop-1-ynylcyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide;3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide;N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-3-(3-prop-1-ynyloxetan-3-yl)propanoyl]pyrrole-2-carboxamide;4-[3-(1-ethynyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-3-fluoro-N-(4-fluoro-3-isocyanophenyl)-1,5-dimethylpyrrole-2-carboxamide;4-[3-(3-ethynyloxetan-3-yl)-2-oxopropanoyl]-3-fluoro-N-(4-fluoro-3-isocyanophenyl)-1,5-dimethylpyrrole-2-carboxamide
CID 159803161
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide
CID 155177230
N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide
CID 159632092
N-(6-fluoro-3-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 130408508
[[2-[5-[(3-cyano-4-fluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]-(3-ethynyloxetan-3-yl)amino]methyl 2,2-dimethylpropanoate
CID 155169333
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
4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 130421477
N-(4-fluoro-3-methylphenyl)-4-[2-[[(2R)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 163953287
4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 163759682
N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155625947

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The IUPAC name of N-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide (CID 162203704) is N-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The canonical SMILES for N-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide is [C-]#[N+]c1cc(NC(=O)c2c(C)c(C(=O)C(=O)CC3(c4ncc[nH]4)COC3)c(C)n2C)ccc1F.
What is the InChIKey of N-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is UCANXZHRRQQFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4/c1-13-19(21(32)18(31)10-24(11-34-12-24)23-27-7-8-28-23)14(2)30(4)20(13)22(33)29-15-5-6-16(25)17(9-15)26-3/h5-9H,10-12H2,1-2,4H3,(H,27,28)(H,29,33).
What are the key properties of N-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide?
N-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 463.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-isocyanophenyl)-4-[3-[3-(1H-imidazol-2-yl)oxetan-3-yl]-2-oxopropanoyl]-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 162203704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).