2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile

C25H24F2N4O3S — CID 142581220

IUPAC2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)c(F)c1
InChIInChI=1S/C25H24F2N4O3S/c1-25(2,15-28)16-4-6-18(21(27)12-16)23-19-13-17(26)5-7-22(19)29-14-20(23)24(32)30-8-10-31(11-9-30)35(3,33)34/h4-7,12-14H,8-11H2,1-3H3
InChIKeyGJVPOLFGHISOPU-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.70
Rot. Bonds4

About 2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile

2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile (PubChem CID 142581220) has the molecular formula C25H24F2N4O3S and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile
PubChem CID142581220
Molecular FormulaC25H24F2N4O3S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)c(F)c1
InChIInChI=1S/C25H24F2N4O3S/c1-25(2,15-28)16-4-6-18(21(27)12-16)23-19-13-17(26)5-7-22(19)29-14-20(23)24(32)30-8-10-31(11-9-30)35(3,33)34/h4-7,12-14H,8-11H2,1-3H3
InChIKeyGJVPOLFGHISOPU-UHFFFAOYSA-N
XLogP3.70
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile (CID 142581220) is 2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is GJVPOLFGHISOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3S/c1-25(2,15-28)16-4-6-18(21(27)12-16)23-19-13-17(26)5-7-22(19)29-14-20(23)24(32)30-8-10-31(11-9-30)35(3,33)34/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of 2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile?
2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 498.56 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 142581220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).