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

C24H19ClF3N7S — CID 137431273

IUPAC5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine
SMILESCn1ccc(-c2nc(N)c(SCCn3ccc(C(F)(F)F)c3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C24H19ClF3N7S/c1-34-7-5-18(33-34)21-20(15-11-14-3-2-6-30-19(14)17(25)12-15)32-23(22(29)31-21)36-10-9-35-8-4-16(13-35)24(26,27)28/h2-8,11-13H,9-10H2,1H3,(H2,29,31)
InChIKeyKJPPQSHFVSIMMJ-UHFFFAOYSA-N
MW529.98 g/mol
LogP5.94
Rot. Bonds6

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

5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine (PubChem CID 137431273) has the molecular formula C24H19ClF3N7S and a molecular weight of 529.98 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine
PubChem CID137431273
Molecular FormulaC24H19ClF3N7S
Molecular Weight529.98 g/mol
Exact Mass529.11
IUPAC Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine
SMILESCn1ccc(-c2nc(N)c(SCCn3ccc(C(F)(F)F)c3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C24H19ClF3N7S/c1-34-7-5-18(33-34)21-20(15-11-14-3-2-6-30-19(14)17(25)12-15)32-23(22(29)31-21)36-10-9-35-8-4-16(13-35)24(26,27)28/h2-8,11-13H,9-10H2,1H3,(H2,29,31)
InChIKeyKJPPQSHFVSIMMJ-UHFFFAOYSA-N
XLogP5.94
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.98
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine (CID 137431273) is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine is Cn1ccc(-c2nc(N)c(SCCn3ccc(C(F)(F)F)c3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine?
The InChIKey is KJPPQSHFVSIMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N7S/c1-34-7-5-18(33-34)21-20(15-11-14-3-2-6-30-19(14)17(25)12-15)32-23(22(29)31-21)36-10-9-35-8-4-16(13-35)24(26,27)28/h2-8,11-13H,9-10H2,1H3,(H2,29,31).
What are the key properties of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine has a molecular weight of 529.98 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine is sourced from PubChem (CID 137431273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).