(Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile

C27H25FN4O2S — CID 142581226

IUPAC(Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile
SMILESCS(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(/C(C#N)=C/C3CC3)cc2)CC1
InChIInChI=1S/C27H25FN4O2S/c1-35(34)32-12-10-31(11-13-32)27(33)24-17-30-25-9-8-22(28)15-23(25)26(24)20-6-4-19(5-7-20)21(16-29)14-18-2-3-18/h4-9,14-15,17-18H,2-3,10-13H2,1H3/b21-14+
InChIKeyFKWNAWROTRKAQM-KGENOOAVSA-N
MW488.59 g/mol
LogP4.41
Rot. Bonds5

About (Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile

(Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile (PubChem CID 142581226) has the molecular formula C27H25FN4O2S and a molecular weight of 488.59 g/mol. Its IUPAC name is (Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile
PubChem CID142581226
Molecular FormulaC27H25FN4O2S
Molecular Weight488.59 g/mol
Exact Mass488.17
IUPAC Name(Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile
SMILESCS(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(/C(C#N)=C/C3CC3)cc2)CC1
InChIInChI=1S/C27H25FN4O2S/c1-35(34)32-12-10-31(11-13-32)27(33)24-17-30-25-9-8-22(28)15-23(25)26(24)20-6-4-19(5-7-20)21(16-29)14-18-2-3-18/h4-9,14-15,17-18H,2-3,10-13H2,1H3/b21-14+
InChIKeyFKWNAWROTRKAQM-KGENOOAVSA-N
XLogP4.41
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile with MolForge

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Related Compounds

(E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile
CID 142581270
ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone
CID 142581238
4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 159691494
cyclopropyl-[4-[4-(4,4-dimethylcyclohexen-1-yl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]methanone
CID 142581457
1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581499
1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
CID 174243811
(4-chloro-6-fluoroquinolin-3-yl)-morpholin-4-ylmethanone
CID 83290736
2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile
CID 142581516
cyclopropyl-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]methanone
CID 142581534
1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581596
[4-[4-(3-azaspiro[5.5]undecan-3-yl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 142581654
1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
CID 171561044

Frequently Asked Questions

What is the IUPAC name of (Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile (CID 142581226) is (Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile is CS(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(/C(C#N)=C/C3CC3)cc2)CC1.
What is the InChIKey of (Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile?
The InChIKey is FKWNAWROTRKAQM-KGENOOAVSA-N. The full InChI is InChI=1S/C27H25FN4O2S/c1-35(34)32-12-10-31(11-13-32)27(33)24-17-30-25-9-8-22(28)15-23(25)26(24)20-6-4-19(5-7-20)21(16-29)14-18-2-3-18/h4-9,14-15,17-18H,2-3,10-13H2,1H3/b21-14+.
What are the key properties of (Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile?
(Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile has a molecular weight of 488.59 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 142581226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).