2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile

C26H22FN7 — CID 170121277

IUPAC2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
SMILESCn1ncc2cc(-c3c(C#N)cc(N4CCCNCC4)nc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C26H22FN7/c1-33-23-6-5-17(11-21(23)16-31-33)25-20(15-29)13-24(34-9-2-7-30-8-10-34)32-26(25)18-3-4-19(14-28)22(27)12-18/h3-6,11-13,16,30H,2,7-10H2,1H3
InChIKeyHJZYPXNKXHRZON-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.98
Rot. Bonds3

About 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile

2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile (PubChem CID 170121277) has the molecular formula C26H22FN7 and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
PubChem CID170121277
Molecular FormulaC26H22FN7
Molecular Weight451.51 g/mol
Exact Mass451.19
IUPAC Name2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
SMILESCn1ncc2cc(-c3c(C#N)cc(N4CCCNCC4)nc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C26H22FN7/c1-33-23-6-5-17(11-21(23)16-31-33)25-20(15-29)13-24(34-9-2-7-30-8-10-34)32-26(25)18-3-4-19(14-28)22(27)12-18/h3-6,11-13,16,30H,2,7-10H2,1H3
InChIKeyHJZYPXNKXHRZON-UHFFFAOYSA-N
XLogP3.98
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile?
The IUPAC name of 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile (CID 170121277) is 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile?
The canonical SMILES for 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile is Cn1ncc2cc(-c3c(C#N)cc(N4CCCNCC4)nc3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile?
The InChIKey is HJZYPXNKXHRZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7/c1-33-23-6-5-17(11-21(23)16-31-33)25-20(15-29)13-24(34-9-2-7-30-8-10-34)32-26(25)18-3-4-19(14-28)22(27)12-18/h3-6,11-13,16,30H,2,7-10H2,1H3.
What are the key properties of 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile?
2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile has a molecular weight of 451.51 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 170121277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).