N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide

C22H25FN4O4 — CID 146450173

IUPACN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H]3CCCNC3=O)n(C)c2C)ccc1F
InChIInChI=1S/C22H25FN4O4/c1-11-10-14(7-8-15(11)23)25-21(30)17-12(2)18(27(4)13(17)3)19(28)22(31)26-16-6-5-9-24-20(16)29/h7-8,10,16H,5-6,9H2,1-4H3,(H,24,29)(H,25,30)(H,26,31)/t16-/m1/s1
InChIKeyVDSDGNSWCBASOJ-MRXNPFEDSA-N
MW428.46 g/mol
LogP1.92
Rot. Bonds5

About N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide (PubChem CID 146450173) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide
PubChem CID146450173
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC NameN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H]3CCCNC3=O)n(C)c2C)ccc1F
InChIInChI=1S/C22H25FN4O4/c1-11-10-14(7-8-15(11)23)25-21(30)17-12(2)18(27(4)13(17)3)19(28)22(31)26-16-6-5-9-24-20(16)29/h7-8,10,16H,5-6,9H2,1-4H3,(H,24,29)(H,25,30)(H,26,31)/t16-/m1/s1
InChIKeyVDSDGNSWCBASOJ-MRXNPFEDSA-N
XLogP1.92
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.92
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-(3-ethyl-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-2-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide
CID 146450091
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)-5-[2-[(4-hydroxycyclohexyl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450166
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(thian-4-ylamino)acetyl]pyrrole-3-carboxamide
CID 146450371
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
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1S,3R)-3-methylcyclopentyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 157283710
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
5-[2-(2-adamantylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449826
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146449974
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclopentyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146534973
5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 156753533
5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450427

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide?
The IUPAC name of 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) is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H]3CCCNC3=O)n(C)c2C)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide?
The InChIKey is VDSDGNSWCBASOJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-11-10-14(7-8-15(11)23)25-21(30)17-12(2)18(27(4)13(17)3)19(28)22(31)26-16-6-5-9-24-20(16)29/h7-8,10,16H,5-6,9H2,1-4H3,(H,24,29)(H,25,30)(H,26,31)/t16-/m1/s1.
What are the key properties of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide?
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 146450173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).