N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide

C22H23Cl2N5O2 — CID 108732627

IUPACN-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide
SMILESCc1cc(NC(=O)CCCCCNC(=O)c2ccccc2)n(-c2ncc(Cl)cc2Cl)n1
InChIInChI=1S/C22H23Cl2N5O2/c1-15-12-19(29(28-15)21-18(24)13-17(23)14-26-21)27-20(30)10-6-3-7-11-25-22(31)16-8-4-2-5-9-16/h2,4-5,8-9,12-14H,3,6-7,10-11H2,1H3,(H,25,31)(H,27,30)
InChIKeyWQMHAUAOZBKVNL-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.81
Rot. Bonds9

About N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide

N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide (PubChem CID 108732627) has the molecular formula C22H23Cl2N5O2 and a molecular weight of 460.37 g/mol. Its IUPAC name is N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide.

Molecular Properties

Compound NameN-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide
PubChem CID108732627
Molecular FormulaC22H23Cl2N5O2
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC NameN-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide
SMILESCc1cc(NC(=O)CCCCCNC(=O)c2ccccc2)n(-c2ncc(Cl)cc2Cl)n1
InChIInChI=1S/C22H23Cl2N5O2/c1-15-12-19(29(28-15)21-18(24)13-17(23)14-26-21)27-20(30)10-6-3-7-11-25-22(31)16-8-4-2-5-9-16/h2,4-5,8-9,12-14H,3,6-7,10-11H2,1H3,(H,25,31)(H,27,30)
InChIKeyWQMHAUAOZBKVNL-UHFFFAOYSA-N
XLogP4.81
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide?
The IUPAC name of N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide (CID 108732627) is N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide.
What is the SMILES notation for N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide?
The canonical SMILES for N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide is Cc1cc(NC(=O)CCCCCNC(=O)c2ccccc2)n(-c2ncc(Cl)cc2Cl)n1.
What is the InChIKey of N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide?
The InChIKey is WQMHAUAOZBKVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O2/c1-15-12-19(29(28-15)21-18(24)13-17(23)14-26-21)27-20(30)10-6-3-7-11-25-22(31)16-8-4-2-5-9-16/h2,4-5,8-9,12-14H,3,6-7,10-11H2,1H3,(H,25,31)(H,27,30).
What are the key properties of N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide?
N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide has a molecular weight of 460.37 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide is sourced from PubChem (CID 108732627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).