2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile

C25H21F2N5O — CID 169103086

IUPAC2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
SMILESCOc1ccc(-c2c(C#N)cc(N3CCCNCC3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C25H21F2N5O/c1-33-22-6-5-16(11-21(22)27)24-19(15-29)13-23(32-9-2-7-30-8-10-32)31-25(24)17-3-4-18(14-28)20(26)12-17/h3-6,11-13,30H,2,7-10H2,1H3
InChIKeyFYIHBXBJWLNCQL-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.25
Rot. Bonds4

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

2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile (PubChem CID 169103086) has the molecular formula C25H21F2N5O and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
PubChem CID169103086
Molecular FormulaC25H21F2N5O
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
SMILESCOc1ccc(-c2c(C#N)cc(N3CCCNCC3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C25H21F2N5O/c1-33-22-6-5-16(11-21(22)27)24-19(15-29)13-23(32-9-2-7-30-8-10-32)31-25(24)17-3-4-18(14-28)20(26)12-17/h3-6,11-13,30H,2,7-10H2,1H3
InChIKeyFYIHBXBJWLNCQL-UHFFFAOYSA-N
XLogP4.25
TPSA84.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile?
The IUPAC name of 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile (CID 169103086) is 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile?
The canonical SMILES for 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile is COc1ccc(-c2c(C#N)cc(N3CCCNCC3)nc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile?
The InChIKey is FYIHBXBJWLNCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O/c1-33-22-6-5-16(11-21(22)27)24-19(15-29)13-23(32-9-2-7-30-8-10-32)31-25(24)17-3-4-18(14-28)20(26)12-17/h3-6,11-13,30H,2,7-10H2,1H3.
What are the key properties of 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile?
2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile has a molecular weight of 445.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile is sourced from PubChem (CID 169103086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).