4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C28H24N6O2 — CID 165411440

IUPAC4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCN(Cc1ccc(C=O)cc1C=O)c1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(C2CC2)n1
InChIInChI=1S/C28H24N6O2/c1-33(14-21-5-3-19(15-35)9-23(21)16-36)27-12-22(11-26(31-27)20-6-7-20)24-8-4-18(13-29)10-25(24)28-32-30-17-34(28)2/h3-5,8-12,15-17,20H,6-7,14H2,1-2H3
InChIKeyIVFVKDZIJYHQJF-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.55
Rot. Bonds8

About 4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165411440) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID165411440
Molecular FormulaC28H24N6O2
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCN(Cc1ccc(C=O)cc1C=O)c1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(C2CC2)n1
InChIInChI=1S/C28H24N6O2/c1-33(14-21-5-3-19(15-35)9-23(21)16-36)27-12-22(11-26(31-27)20-6-7-20)24-8-4-18(13-29)10-25(24)28-32-30-17-34(28)2/h3-5,8-12,15-17,20H,6-7,14H2,1-2H3
InChIKeyIVFVKDZIJYHQJF-UHFFFAOYSA-N
XLogP4.55
TPSA104.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165411440) is 4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CN(Cc1ccc(C=O)cc1C=O)c1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(C2CC2)n1.
What is the InChIKey of 4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is IVFVKDZIJYHQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2/c1-33(14-21-5-3-19(15-35)9-23(21)16-36)27-12-22(11-26(31-27)20-6-7-20)24-8-4-18(13-29)10-25(24)28-32-30-17-34(28)2/h3-5,8-12,15-17,20H,6-7,14H2,1-2H3.
What are the key properties of 4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 476.54 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-6-[(2,4-diformylphenyl)methyl-methylamino]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165411440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).