4-[3-[4-(diethylamino)phenyl]sulfanyl-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-3,4-dihydropyridine-3-carbonitrile

C26H26N6S — CID 123637927

About 4-[3-[4-(diethylamino)phenyl]sulfanyl-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-3,4-dihydropyridine-3-carbonitrile

4-[3-[4-(diethylamino)phenyl]sulfanyl-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-3,4-dihydropyridine-3-carbonitrile (PubChem CID 123637927) has the molecular formula C26H26N6S and a molecular weight of 454.60 g/mol. Its IUPAC name is 4-[3-[4-(diethylamino)phenyl]sulfanyl-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-3,4-dihydropyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-(diethylamino)phenyl]sulfanyl-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-3,4-dihydropyridine-3-carbonitrile
• PubChem CID: 123637927
• Molecular Formula: C26H26N6S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.19
• IUPAC Name: 4-[3-[4-(diethylamino)phenyl]sulfanyl-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-3,4-dihydropyridine-3-carbonitrile
• SMILES: [C-]#[N+]C1=C(C)N=C(C)C(C#N)C1c1ccc2[nH]nc(Sc3ccc(N(CC)CC)cc3)c2c1
• InChI: InChI=1S/C26H26N6S/c1-6-32(7-2)19-9-11-20(12-10-19)33-26-21-14-18(8-13-23(21)30-31-26)24-22(15-27)16(3)29-17(4)25(24)28-5/h8-14,22,24H,6-7H2,1-4H3,(H,30,31)
• InChIKey: TZUBQPYIHGUYGM-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 72.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(diethylamino)phenyl]sulfanyl-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-3,4-dihydropyridine-3-carbonitrile?

The IUPAC name of 4-[3-[4-(diethylamino)phenyl]sulfanyl-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-3,4-dihydropyridine-3-carbonitrile (CID 123637927) is 4-[3-[4-(diethylamino)phenyl]sulfanyl-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-3,4-dihydropyridine-3-carbonitrile.

What is the SMILES notation for 4-[3-[4-(diethylamino)phenyl]sulfanyl-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-3,4-dihydropyridine-3-carbonitrile?

The canonical SMILES for 4-[3-[4-(diethylamino)phenyl]sulfanyl-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-3,4-dihydropyridine-3-carbonitrile is [C-]#[N+]C1=C(C)N=C(C)C(C#N)C1c1ccc2[nH]nc(Sc3ccc(N(CC)CC)cc3)c2c1.

What is the InChIKey of 4-[3-[4-(diethylamino)phenyl]sulfanyl-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-3,4-dihydropyridine-3-carbonitrile?

The InChIKey is TZUBQPYIHGUYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6S/c1-6-32(7-2)19-9-11-20(12-10-19)33-26-21-14-18(8-13-23(21)30-31-26)24-22(15-27)16(3)29-17(4)25(24)28-5/h8-14,22,24H,6-7H2,1-4H3,(H,30,31).

What are the key properties of 4-[3-[4-(diethylamino)phenyl]sulfanyl-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-3,4-dihydropyridine-3-carbonitrile?

4-[3-[4-(diethylamino)phenyl]sulfanyl-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-3,4-dihydropyridine-3-carbonitrile has a molecular weight of 454.60 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(diethylamino)phenyl]sulfanyl-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-3,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 123637927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).