2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile

C22H17N7 — CID 69269015

IUPAC2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2ccc3[nH]nc(/N=C/c4cccnc4)c3c2)C(C#N)=C(C)N1
InChIInChI=1S/C22H17N7/c1-13-18(9-23)21(19(10-24)14(2)27-13)16-5-6-20-17(8-16)22(29-28-20)26-12-15-4-3-7-25-11-15/h3-8,11-12,21,27H,1-2H3,(H,28,29)/b26-12+
InChIKeyUTHQOKPXEVEOEX-RPPGKUMJSA-N
MW379.43 g/mol
LogP3.99
Rot. Bonds3

About 2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile

2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 69269015) has the molecular formula C22H17N7 and a molecular weight of 379.43 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID69269015
Molecular FormulaC22H17N7
Molecular Weight379.43 g/mol
Exact Mass379.15
IUPAC Name2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2ccc3[nH]nc(/N=C/c4cccnc4)c3c2)C(C#N)=C(C)N1
InChIInChI=1S/C22H17N7/c1-13-18(9-23)21(19(10-24)14(2)27-13)16-5-6-20-17(8-16)22(29-28-20)26-12-15-4-3-7-25-11-15/h3-8,11-12,21,27H,1-2H3,(H,28,29)/b26-12+
InChIKeyUTHQOKPXEVEOEX-RPPGKUMJSA-N
XLogP3.99
TPSA113.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile (CID 69269015) is 2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile is CC1=C(C#N)C(c2ccc3[nH]nc(/N=C/c4cccnc4)c3c2)C(C#N)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is UTHQOKPXEVEOEX-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H17N7/c1-13-18(9-23)21(19(10-24)14(2)27-13)16-5-6-20-17(8-16)22(29-28-20)26-12-15-4-3-7-25-11-15/h3-8,11-12,21,27H,1-2H3,(H,28,29)/b26-12+.
What are the key properties of 2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile?
2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 379.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-(pyridin-3-ylmethylideneamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 69269015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).