N-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide

C20H19FN4O3 — CID 158387178

IUPACN-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)c2cc(C(=O)C(=O)NC3(C)CCC3)n(C)c2)ccc1F
InChIInChI=1S/C20H19FN4O3/c1-20(7-4-8-20)24-19(28)17(26)16-9-12(11-25(16)3)18(27)23-13-5-6-14(21)15(10-13)22-2/h5-6,9-11H,4,7-8H2,1,3H3,(H,23,27)(H,24,28)
InChIKeyZNPDSISIRPICNK-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.21
Rot. Bonds5

About N-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide

N-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide (PubChem CID 158387178) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is N-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
PubChem CID158387178
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC NameN-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)c2cc(C(=O)C(=O)NC3(C)CCC3)n(C)c2)ccc1F
InChIInChI=1S/C20H19FN4O3/c1-20(7-4-8-20)24-19(28)17(26)16-9-12(11-25(16)3)18(27)23-13-5-6-14(21)15(10-13)22-2/h5-6,9-11H,4,7-8H2,1,3H3,(H,23,27)(H,24,28)
InChIKeyZNPDSISIRPICNK-UHFFFAOYSA-N
XLogP3.21
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.21
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'}

Analyze N-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide with MolForge

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Related Compounds

N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 158387175
3-N-(3,4-difluorophenyl)-4-fluoro-1-N-(1-methylcyclobutyl)benzene-1,3-dicarboxamide
CID 76900732
N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide
CID 139551632
N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide
CID 153419420
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclopentyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146534973
3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 146535123
ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate
CID 139551779
5-[1,1-difluoro-2-[(3-methyloxan-3-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
CID 139302757
4-(2-anilino-2-oxoacetyl)-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 130408553
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-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide
CID 123891124
3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide
CID 159798289

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide (CID 158387178) is N-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide is [C-]#[N+]c1cc(NC(=O)c2cc(C(=O)C(=O)NC3(C)CCC3)n(C)c2)ccc1F.
What is the InChIKey of N-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The InChIKey is ZNPDSISIRPICNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-20(7-4-8-20)24-19(28)17(26)16-9-12(11-25(16)3)18(27)23-13-5-6-14(21)15(10-13)22-2/h5-6,9-11H,4,7-8H2,1,3H3,(H,23,27)(H,24,28).
What are the key properties of N-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
N-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide has a molecular weight of 382.40 g/mol, XLogP of 3.21, 5 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)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 158387178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).