N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide

C25H29FN4O3 — CID 159632092

IUPACN-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)CC(C)(C)c3cnn(C)c3)c(C)n2C)ccc1F
InChIInChI=1S/C25H29FN4O3/c1-14-10-18(8-9-19(14)26)28-24(33)22-15(2)21(16(3)30(22)7)23(32)20(31)11-25(4,5)17-12-27-29(6)13-17/h8-10,12-13H,11H2,1-7H3,(H,28,33)
InChIKeyQQNHPQWTNFBZKD-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.19
Rot. Bonds7

About N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide

N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide (PubChem CID 159632092) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide
PubChem CID159632092
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC NameN-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)CC(C)(C)c3cnn(C)c3)c(C)n2C)ccc1F
InChIInChI=1S/C25H29FN4O3/c1-14-10-18(8-9-19(14)26)28-24(33)22-15(2)21(16(3)30(22)7)23(32)20(31)11-25(4,5)17-12-27-29(6)13-17/h8-10,12-13H,11H2,1-7H3,(H,28,33)
InChIKeyQQNHPQWTNFBZKD-UHFFFAOYSA-N
XLogP4.19
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
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'}

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Related Compounds

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-(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
[(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate
CID 157322339
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate
CID 160686469
3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide
CID 158199291
5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 161415412
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146450521
N-(4-fluoro-3-methylphenyl)-5-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450113
N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450244
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
N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450067

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide (CID 159632092) is N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)CC(C)(C)c3cnn(C)c3)c(C)n2C)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide?
The InChIKey is QQNHPQWTNFBZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-14-10-18(8-9-19(14)26)28-24(33)22-15(2)21(16(3)30(22)7)23(32)20(31)11-25(4,5)17-12-27-29(6)13-17/h8-10,12-13H,11H2,1-7H3,(H,28,33).
What are the key properties of N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide?
N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide is sourced from PubChem (CID 159632092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).