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

C25H25FN4O3S — CID 142581365

IUPAC2-[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)cc1
InChIInChI=1S/C25H25FN4O3S/c1-25(2,16-27)18-6-4-17(5-7-18)23-20-14-19(26)8-9-22(20)28-15-21(23)24(31)29-10-12-30(13-11-29)34(3,32)33/h4-9,14-15H,10-13H2,1-3H3
InChIKeyIFKUKAGVXCPLLG-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.56
Rot. Bonds4

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

2-[4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile (PubChem CID 142581365) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile
PubChem CID142581365
Molecular FormulaC25H25FN4O3S
Molecular Weight480.57 g/mol
Exact Mass480.16
IUPAC Name2-[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)cc1
InChIInChI=1S/C25H25FN4O3S/c1-25(2,16-27)18-6-4-17(5-7-18)23-20-14-19(26)8-9-22(20)28-15-21(23)24(31)29-10-12-30(13-11-29)34(3,32)33/h4-9,14-15H,10-13H2,1-3H3
InChIKeyIFKUKAGVXCPLLG-UHFFFAOYSA-N
XLogP3.56
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile (CID 142581365) is 2-[4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[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)cc1.
What is the InChIKey of 2-[4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is IFKUKAGVXCPLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c1-25(2,16-27)18-6-4-17(5-7-18)23-20-14-19(26)8-9-22(20)28-15-21(23)24(31)29-10-12-30(13-11-29)34(3,32)33/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of 2-[4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile?
2-[4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 480.57 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 142581365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).