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

C26H29FN6O3S — CID 142581270

IUPAC(E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile
SMILESCS(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCN(C(=O)/C(C#N)=C/C3CC3)CC2)CC1
InChIInChI=1S/C26H29FN6O3S/c1-37(36)33-12-10-32(11-13-33)26(35)22-17-29-23-5-4-20(27)15-21(23)24(22)30-6-8-31(9-7-30)25(34)19(16-28)14-18-2-3-18/h4-5,14-15,17-18H,2-3,6-13H2,1H3/b19-14+
InChIKeyRFFAOOFLIUOJRG-XMHGGMMESA-N
MW524.62 g/mol
LogP1.93
Rot. Bonds5

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

(E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile (PubChem CID 142581270) has the molecular formula C26H29FN6O3S and a molecular weight of 524.62 g/mol. Its IUPAC name is (E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile
PubChem CID142581270
Molecular FormulaC26H29FN6O3S
Molecular Weight524.62 g/mol
Exact Mass524.20
IUPAC Name(E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile
SMILESCS(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCN(C(=O)/C(C#N)=C/C3CC3)CC2)CC1
InChIInChI=1S/C26H29FN6O3S/c1-37(36)33-12-10-32(11-13-33)26(35)22-17-29-23-5-4-20(27)15-21(23)24(22)30-6-8-31(9-7-30)25(34)19(16-28)14-18-2-3-18/h4-5,14-15,17-18H,2-3,6-13H2,1H3/b19-14+
InChIKeyRFFAOOFLIUOJRG-XMHGGMMESA-N
XLogP1.93
TPSA100.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile (CID 142581270) is (E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile is CS(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCN(C(=O)/C(C#N)=C/C3CC3)CC2)CC1.
What is the InChIKey of (E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile?
The InChIKey is RFFAOOFLIUOJRG-XMHGGMMESA-N. The full InChI is InChI=1S/C26H29FN6O3S/c1-37(36)33-12-10-32(11-13-33)26(35)22-17-29-23-5-4-20(27)15-21(23)24(22)30-6-8-31(9-7-30)25(34)19(16-28)14-18-2-3-18/h4-5,14-15,17-18H,2-3,6-13H2,1H3/b19-14+.
What are the key properties of (E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile?
(E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile has a molecular weight of 524.62 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 142581270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).