N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide

C22H27ClN4O3 — CID 149018152

IUPACN-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccnc(Cl)c2)c(C)n(C)c1C(=O)C(=O)NC1CCC(C)CC1
InChIInChI=1S/C22H27ClN4O3/c1-12-5-7-15(8-6-12)25-22(30)20(28)19-13(2)18(14(3)27(19)4)21(29)26-16-9-10-24-17(23)11-16/h9-12,15H,5-8H2,1-4H3,(H,25,30)(H,24,26,29)
InChIKeyQCYIJLWNGUMAGK-UHFFFAOYSA-N
MW430.94 g/mol
LogP3.82
Rot. Bonds5

About N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide

N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide (PubChem CID 149018152) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
PubChem CID149018152
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC NameN-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccnc(Cl)c2)c(C)n(C)c1C(=O)C(=O)NC1CCC(C)CC1
InChIInChI=1S/C22H27ClN4O3/c1-12-5-7-15(8-6-12)25-22(30)20(28)19-13(2)18(14(3)27(19)4)21(29)26-16-9-10-24-17(23)11-16/h9-12,15H,5-8H2,1-4H3,(H,25,30)(H,24,26,29)
InChIKeyQCYIJLWNGUMAGK-UHFFFAOYSA-N
XLogP3.82
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Indibulin
CID 2929
4-[2-(4-chlorophenyl)acetyl]-N-(3-pyridinylmethyl)-1H-pyrrole-2-carboxamide
CID 3618231
2-[3-(3-chlorophenyl)-7-(4-methylpiperazin-1-yl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467563
2-[3-(3-chlorophenyl)-7-[4-(dimethylamino)piperidin-1-yl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467564
2-[3-(3-chlorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467565
2-[3-(3-chlorophenyl)-7-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467566
2-[3-(3-chlorophenyl)-1-oxo-7-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467632
2-[3-(3-chlorophenyl)-1-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467771
2-[3-(3-chlorophenyl)-7-[3-(dimethylamino)pyrrolidin-1-yl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467846
2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide
CID 71547606
4-(2-chloro-6-fluorobenzoyl)-N-pyridin-4-yl-1H-pyrrole-2-carboxamide
CID 118959089
2-(4-chlorophenyl)-N-[2-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]acetamide
CID 121231242

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The IUPAC name of N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide (CID 149018152) is N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccnc(Cl)c2)c(C)n(C)c1C(=O)C(=O)NC1CCC(C)CC1.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The InChIKey is QCYIJLWNGUMAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-12-5-7-15(8-6-12)25-22(30)20(28)19-13(2)18(14(3)27(19)4)21(29)26-16-9-10-24-17(23)11-16/h9-12,15H,5-8H2,1-4H3,(H,25,30)(H,24,26,29).
What are the key properties of N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide has a molecular weight of 430.94 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 149018152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).