N-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide

C23H18N6O — CID 91070014

IUPACN-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide
SMILESCC1=NC(C)=C(C#N)C(c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)C1C#N
InChIInChI=1S/C23H18N6O/c1-13-18(11-24)21(19(12-25)14(2)26-13)16-8-9-20-17(10-16)22(29-28-20)27-23(30)15-6-4-3-5-7-15/h3-10,18,21H,1-2H3,(H2,27,28,29,30)
InChIKeyLNKCXOQHAFWMLR-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.31
Rot. Bonds3

About N-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide

N-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide (PubChem CID 91070014) has the molecular formula C23H18N6O and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide
PubChem CID91070014
Molecular FormulaC23H18N6O
Molecular Weight394.44 g/mol
Exact Mass394.15
IUPAC NameN-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide
SMILESCC1=NC(C)=C(C#N)C(c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)C1C#N
InChIInChI=1S/C23H18N6O/c1-13-18(11-24)21(19(12-25)14(2)26-13)16-8-9-20-17(10-16)22(29-28-20)27-23(30)15-6-4-3-5-7-15/h3-10,18,21H,1-2H3,(H2,27,28,29,30)
InChIKeyLNKCXOQHAFWMLR-UHFFFAOYSA-N
XLogP4.31
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide?
The IUPAC name of N-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide (CID 91070014) is N-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide.
What is the SMILES notation for N-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide?
The canonical SMILES for N-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide is CC1=NC(C)=C(C#N)C(c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)C1C#N.
What is the InChIKey of N-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide?
The InChIKey is LNKCXOQHAFWMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O/c1-13-18(11-24)21(19(12-25)14(2)26-13)16-8-9-20-17(10-16)22(29-28-20)27-23(30)15-6-4-3-5-7-15/h3-10,18,21H,1-2H3,(H2,27,28,29,30).
What are the key properties of N-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide?
N-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide has a molecular weight of 394.44 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 91070014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).