N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide

C22H24FN5O3 — CID 155767943

IUPACN-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)c2c(C)c(C(=O)C(=O)N3CCN(C)CC3)n(C)c2C)ccc1F
InChIInChI=1S/C22H24FN5O3/c1-13-18(21(30)25-15-6-7-16(23)17(12-15)24-3)14(2)27(5)19(13)20(29)22(31)28-10-8-26(4)9-11-28/h6-7,12H,8-11H2,1-2,4-5H3,(H,25,30)
InChIKeyJZADNTDCNNKGAF-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.54
Rot. Bonds4

About N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide

N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide (PubChem CID 155767943) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide
PubChem CID155767943
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC NameN-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)c2c(C)c(C(=O)C(=O)N3CCN(C)CC3)n(C)c2C)ccc1F
InChIInChI=1S/C22H24FN5O3/c1-13-18(21(30)25-15-6-7-16(23)17(12-15)24-3)14(2)27(5)19(13)20(29)22(31)28-10-8-26(4)9-11-28/h6-7,12H,8-11H2,1-2,4-5H3,(H,25,30)
InChIKeyJZADNTDCNNKGAF-UHFFFAOYSA-N
XLogP2.54
TPSA79.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(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
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclopentyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146534973
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
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(thian-4-ylamino)acetyl]pyrrole-3-carboxamide
CID 146450371
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(3-methyloxolan-3-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146476405
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450309
5-[2-(2-adamantylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449826
N-(4-fluoro-3-methylphenyl)-5-[2-[(4-hydroxycyclohexyl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450166
N-(4-fluoro-3-methylphenyl)-5-[2-[[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449795
5-[2-[[3-fluoro-1-(hydroxymethyl)-3-methylcyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 161359657

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide (CID 155767943) is N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide is [C-]#[N+]c1cc(NC(=O)c2c(C)c(C(=O)C(=O)N3CCN(C)CC3)n(C)c2C)ccc1F.
What is the InChIKey of N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide?
The InChIKey is JZADNTDCNNKGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-13-18(21(30)25-15-6-7-16(23)17(12-15)24-3)14(2)27(5)19(13)20(29)22(31)28-10-8-26(4)9-11-28/h6-7,12H,8-11H2,1-2,4-5H3,(H,25,30).
What are the key properties of N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide?
N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 155767943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).