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

C22H15F2N5O — CID 58407614

IUPAC4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(Oc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C22H15F2N5O/c1-11-18(10-25)20(21(26-3)12(2)27-11)13-4-5-19-17(6-13)22(29-28-19)30-16-8-14(23)7-15(24)9-16/h4-9,20,27H,1-2H3,(H,28,29)
InChIKeyIGRKJOGVKJFRSZ-UHFFFAOYSA-N
MW403.39 g/mol
LogP5.27
Rot. Bonds3

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

4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 58407614) has the molecular formula C22H15F2N5O and a molecular weight of 403.39 g/mol. Its IUPAC name is 4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID58407614
Molecular FormulaC22H15F2N5O
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(Oc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C22H15F2N5O/c1-11-18(10-25)20(21(26-3)12(2)27-11)13-4-5-19-17(6-13)22(29-28-19)30-16-8-14(23)7-15(24)9-16/h4-9,20,27H,1-2H3,(H,28,29)
InChIKeyIGRKJOGVKJFRSZ-UHFFFAOYSA-N
XLogP5.27
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile (CID 58407614) is 4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile is [C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(Oc3cc(F)cc(F)c3)c2c1.
What is the InChIKey of 4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is IGRKJOGVKJFRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5O/c1-11-18(10-25)20(21(26-3)12(2)27-11)13-4-5-19-17(6-13)22(29-28-19)30-16-8-14(23)7-15(24)9-16/h4-9,20,27H,1-2H3,(H,28,29).
What are the key properties of 4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile?
4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 403.39 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-5-isocyano-2,6-dimethyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 58407614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).