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

C22H27ClN4O3 — CID 161324091

IUPACN-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccnc(Cl)c2)c(C)n(C)c1C(=O)C(=O)NC1(C)CCCCC1
InChIInChI=1S/C22H27ClN4O3/c1-13-17(20(29)25-15-8-11-24-16(23)12-15)14(2)27(4)18(13)19(28)21(30)26-22(3)9-6-5-7-10-22/h8,11-12H,5-7,9-10H2,1-4H3,(H,26,30)(H,24,25,29)
InChIKeyHIAZUQQLEXXQSA-UHFFFAOYSA-N
MW430.94 g/mol
LogP3.96
Rot. Bonds5

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

N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide (PubChem CID 161324091) 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-[(1-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
PubChem CID161324091
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC NameN-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccnc(Cl)c2)c(C)n(C)c1C(=O)C(=O)NC1(C)CCCCC1
InChIInChI=1S/C22H27ClN4O3/c1-13-17(20(29)25-15-8-11-24-16(23)12-15)14(2)27(4)18(13)19(28)21(30)26-22(3)9-6-5-7-10-22/h8,11-12H,5-7,9-10H2,1-4H3,(H,26,30)(H,24,25,29)
InChIKeyHIAZUQQLEXXQSA-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The IUPAC name of N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide (CID 161324091) is N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccnc(Cl)c2)c(C)n(C)c1C(=O)C(=O)NC1(C)CCCCC1.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The InChIKey is HIAZUQQLEXXQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-13-17(20(29)25-15-8-11-24-16(23)12-15)14(2)27(4)18(13)19(28)21(30)26-22(3)9-6-5-7-10-22/h8,11-12H,5-7,9-10H2,1-4H3,(H,26,30)(H,24,25,29).
What are the key properties of N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide has a molecular weight of 430.94 g/mol, XLogP of 3.96, 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-[(1-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 161324091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).