N-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide

C22H25ClN4O3 — CID 159743859

IUPACN-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
SMILESC=C1C[C@@H](NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(C)cc(Cl)c3)c(C)n2C)CN1
InChIInChI=1S/C22H25ClN4O3/c1-11-6-15(23)9-16(7-11)25-21(29)18-13(3)19(27(5)14(18)4)20(28)22(30)26-17-8-12(2)24-10-17/h6-7,9,17,24H,2,8,10H2,1,3-5H3,(H,25,29)(H,26,30)/t17-/m1/s1
InChIKeyIJTRLUIDRCMKBL-QGZVFWFLSA-N
MW428.92 g/mol
LogP3.03
Rot. Bonds5

About N-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide

N-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide (PubChem CID 159743859) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is N-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
PubChem CID159743859
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC NameN-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
SMILESC=C1C[C@@H](NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(C)cc(Cl)c3)c(C)n2C)CN1
InChIInChI=1S/C22H25ClN4O3/c1-11-6-15(23)9-16(7-11)25-21(29)18-13(3)19(27(5)14(18)4)20(28)22(30)26-17-8-12(2)24-10-17/h6-7,9,17,24H,2,8,10H2,1,3-5H3,(H,25,29)(H,26,30)/t17-/m1/s1
InChIKeyIJTRLUIDRCMKBL-QGZVFWFLSA-N
XLogP3.03
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.03
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-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 158253328
N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 149018152
N-(4-fluoro-3-methylphenyl)-5-[2-[(4-hydroxycyclohexyl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450166
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-oxo-2-(thian-4-ylamino)acetyl]pyrrole-3-carboxamide
CID 146450371
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-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide
CID 146450173
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-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
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-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 158564407
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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The IUPAC name of N-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide (CID 159743859) is N-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide is C=C1C[C@@H](NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(C)cc(Cl)c3)c(C)n2C)CN1.
What is the InChIKey of N-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The InChIKey is IJTRLUIDRCMKBL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-11-6-15(23)9-16(7-11)25-21(29)18-13(3)19(27(5)14(18)4)20(28)22(30)26-17-8-12(2)24-10-17/h6-7,9,17,24H,2,8,10H2,1,3-5H3,(H,25,29)(H,26,30)/t17-/m1/s1.
What are the key properties of N-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?
N-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-5-methylidenepyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 159743859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).