3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile

C25H24Cl2FN3O2S — CID 166090937

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCSNc1nccc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)c1F
InChIInChI=1S/C25H24Cl2FN3O2S/c1-25(2,19-12-17(14-29)23(21(27)13-19)32-11-9-26)18-4-6-20(7-5-18)33-15-16-8-10-30-24(22(16)28)31-34-3/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,30,31)
InChIKeySOFZCPNPYDNUCN-UHFFFAOYSA-N
MW520.46 g/mol
LogP6.96
Rot. Bonds10

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 166090937) has the molecular formula C25H24Cl2FN3O2S and a molecular weight of 520.46 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID166090937
Molecular FormulaC25H24Cl2FN3O2S
Molecular Weight520.46 g/mol
Exact Mass519.10
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCSNc1nccc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)c1F
InChIInChI=1S/C25H24Cl2FN3O2S/c1-25(2,19-12-17(14-29)23(21(27)13-19)32-11-9-26)18-4-6-20(7-5-18)33-15-16-8-10-30-24(22(16)28)31-34-3/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,30,31)
InChIKeySOFZCPNPYDNUCN-UHFFFAOYSA-N
XLogP6.96
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 166090937) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile is CSNc1nccc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)c1F.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is SOFZCPNPYDNUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O2S/c1-25(2,19-12-17(14-29)23(21(27)13-19)32-11-9-26)18-4-6-20(7-5-18)33-15-16-8-10-30-24(22(16)28)31-34-3/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,30,31).
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 520.46 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfanylamino)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 166090937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).