N-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide

C22H25FN4O4 — CID 146450091

IUPACN-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide
SMILESCCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CCNC3=O)n(C)c2C)ccc1F
InChIInChI=1S/C22H25FN4O4/c1-5-13-10-14(6-7-15(13)23)25-21(30)17-11(2)18(27(4)12(17)3)19(28)22(31)26-16-8-9-24-20(16)29/h6-7,10,16H,5,8-9H2,1-4H3,(H,24,29)(H,25,30)(H,26,31)/t16-/m0/s1
InChIKeyRVHANAJVWLHSFG-INIZCTEOSA-N
MW428.46 g/mol
LogP1.78
Rot. Bonds6

About N-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide

N-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide (PubChem CID 146450091) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide
PubChem CID146450091
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC NameN-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide
SMILESCCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CCNC3=O)n(C)c2C)ccc1F
InChIInChI=1S/C22H25FN4O4/c1-5-13-10-14(6-7-15(13)23)25-21(30)17-11(2)18(27(4)12(17)3)19(28)22(31)26-16-8-9-24-20(16)29/h6-7,10,16H,5,8-9H2,1-4H3,(H,24,29)(H,25,30)(H,26,31)/t16-/m0/s1
InChIKeyRVHANAJVWLHSFG-INIZCTEOSA-N
XLogP1.78
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide
CID 146450173
N-(4-fluoro-3-methylphenyl)-5-[2-[(4-hydroxycyclohexyl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450166
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450244
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(thian-4-ylamino)acetyl]pyrrole-3-carboxamide
CID 146450371
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)amino]acetyl]pyrrole-3-carboxamide
CID 146476482
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1S,3R)-3-methylcyclopentyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 157283710
5-[2-(2-adamantylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449826
5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450578
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)-5-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450113
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[2-(4-methylpiperidin-1-yl)ethylamino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 158428911

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide?
The IUPAC name of N-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide (CID 146450091) is N-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide is CCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CCNC3=O)n(C)c2C)ccc1F.
What is the InChIKey of N-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide?
The InChIKey is RVHANAJVWLHSFG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-5-13-10-14(6-7-15(13)23)25-21(30)17-11(2)18(27(4)12(17)3)19(28)22(31)26-16-8-9-24-20(16)29/h6-7,10,16H,5,8-9H2,1-4H3,(H,24,29)(H,25,30)(H,26,31)/t16-/m0/s1.
What are the key properties of N-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide?
N-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 146450091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).