5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine

C26H19ClF3N5S — CID 137430372

IUPAC5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCCn1ccc(C(F)(F)F)c1
InChIInChI=1S/C26H19ClF3N5S/c27-20-14-18(13-17-7-4-9-32-21(17)20)23-22(16-5-2-1-3-6-16)33-24(31)25(34-23)36-12-11-35-10-8-19(15-35)26(28,29)30/h1-10,13-15H,11-12H2,(H2,31,33)
InChIKeyDSCVVPURRTWMGD-UHFFFAOYSA-N
MW525.99 g/mol
LogP7.21
Rot. Bonds6

About 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine

5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine (PubChem CID 137430372) has the molecular formula C26H19ClF3N5S and a molecular weight of 525.99 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine
PubChem CID137430372
Molecular FormulaC26H19ClF3N5S
Molecular Weight525.99 g/mol
Exact Mass525.10
IUPAC Name5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCCn1ccc(C(F)(F)F)c1
InChIInChI=1S/C26H19ClF3N5S/c27-20-14-18(13-17-7-4-9-32-21(17)20)23-22(16-5-2-1-3-6-16)33-24(31)25(34-23)36-12-11-35-10-8-19(15-35)26(28,29)30/h1-10,13-15H,11-12H2,(H2,31,33)
InChIKeyDSCVVPURRTWMGD-UHFFFAOYSA-N
XLogP7.21
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine (CID 137430372) is 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCCn1ccc(C(F)(F)F)c1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine?
The InChIKey is DSCVVPURRTWMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N5S/c27-20-14-18(13-17-7-4-9-32-21(17)20)23-22(16-5-2-1-3-6-16)33-24(31)25(34-23)36-12-11-35-10-8-19(15-35)26(28,29)30/h1-10,13-15H,11-12H2,(H2,31,33).
What are the key properties of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine has a molecular weight of 525.99 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine is sourced from PubChem (CID 137430372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).