N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide

C20H20FN5O3 — CID 157060203

IUPACN-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)CC(C)c3cn[nH]n3)cn2C)ccc1F
InChIInChI=1S/C20H20FN5O3/c1-11-6-14(4-5-15(11)21)23-20(29)17-8-13(10-26(17)3)19(28)18(27)7-12(2)16-9-22-25-24-16/h4-6,8-10,12H,7H2,1-3H3,(H,23,29)(H,22,24,25)
InChIKeyABFZLBGIDOQGDZ-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.79
Rot. Bonds7

About N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide

N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide (PubChem CID 157060203) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide
PubChem CID157060203
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC NameN-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)CC(C)c3cn[nH]n3)cn2C)ccc1F
InChIInChI=1S/C20H20FN5O3/c1-11-6-14(4-5-15(11)21)23-20(29)17-8-13(10-26(17)3)19(28)18(27)7-12(2)16-9-22-25-24-16/h4-6,8-10,12H,7H2,1-3H3,(H,23,29)(H,22,24,25)
InChIKeyABFZLBGIDOQGDZ-UHFFFAOYSA-N
XLogP2.79
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide with MolForge

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Related Compounds

2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid
CID 163857294
N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide
CID 154685550
N-(4-fluoro-3-methylphenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 159175155
4-(2-anilino-2-oxoacetyl)-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 130408553
N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide
CID 153419420
N-(3-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
CID 155082243
N-(4-fluoro-3-methylphenyl)-3-methylbutanamide
CID 110776354
N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide
CID 154685475
N-(4-fluoro-3-methylphenyl)-4-[(3-hydroxycyclobutyl)methylsulfonyl]-1-methylpyrrole-2-carboxamide
CID 149029187
4-acetyl-1-methyl-N-(1H-pyrazol-4-yl)pyrrole-2-carboxamide
CID 43540428
N-(4-fluoro-3-methylphenyl)-1-methyl-2-(2-oxopropanoyl)pyrrole-3-carboxamide
CID 159870653
N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;hydrochloride
CID 110776367

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide (CID 157060203) is N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide is Cc1cc(NC(=O)c2cc(C(=O)C(=O)CC(C)c3cn[nH]n3)cn2C)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide?
The InChIKey is ABFZLBGIDOQGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-11-6-14(4-5-15(11)21)23-20(29)17-8-13(10-26(17)3)19(28)18(27)7-12(2)16-9-22-25-24-16/h4-6,8-10,12H,7H2,1-3H3,(H,23,29)(H,22,24,25).
What are the key properties of N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide?
N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 2.79, 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-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide is sourced from PubChem (CID 157060203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).