6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C20H18F4N4OS — CID 2301901

IUPAC6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCN1CCN(C(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)CC1
InChIInChI=1S/C20H18F4N4OS/c1-27-6-8-28(9-7-27)18(29)12-30-19-15(11-25)16(20(22,23)24)10-17(26-19)13-2-4-14(21)5-3-13/h2-5,10H,6-9,12H2,1H3
InChIKeyYTOKHBBGHBWMJV-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.64
Rot. Bonds4

About 6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2301901) has the molecular formula C20H18F4N4OS and a molecular weight of 438.45 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2301901
Molecular FormulaC20H18F4N4OS
Molecular Weight438.45 g/mol
Exact Mass438.11
IUPAC Name6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCN1CCN(C(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)CC1
InChIInChI=1S/C20H18F4N4OS/c1-27-6-8-28(9-7-27)18(29)12-30-19-15(11-25)16(20(22,23)24)10-17(26-19)13-2-4-14(21)5-3-13/h2-5,10H,6-9,12H2,1H3
InChIKeyYTOKHBBGHBWMJV-UHFFFAOYSA-N
XLogP3.64
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2301901) is 6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is CN1CCN(C(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)CC1.
What is the InChIKey of 6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is YTOKHBBGHBWMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4OS/c1-27-6-8-28(9-7-27)18(29)12-30-19-15(11-25)16(20(22,23)24)10-17(26-19)13-2-4-14(21)5-3-13/h2-5,10H,6-9,12H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 438.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2301901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).