5-(8-chloroquinolin-6-yl)-6-phenyl-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine

C26H20ClF3N6 — CID 137430418

IUPAC5-(8-chloroquinolin-6-yl)-6-phenyl-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1NCCn1ccc(C(F)(F)F)c1
InChIInChI=1S/C26H20ClF3N6/c27-20-14-18(13-17-7-4-9-32-21(17)20)23-22(16-5-2-1-3-6-16)34-24(31)25(35-23)33-10-12-36-11-8-19(15-36)26(28,29)30/h1-9,11,13-15H,10,12H2,(H2,31,34)(H,33,35)
InChIKeyJKEWTKZBJMQMGX-UHFFFAOYSA-N
MW508.94 g/mol
LogP6.53
Rot. Bonds6

About 5-(8-chloroquinolin-6-yl)-6-phenyl-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine

5-(8-chloroquinolin-6-yl)-6-phenyl-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine (PubChem CID 137430418) has the molecular formula C26H20ClF3N6 and a molecular weight of 508.94 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-6-phenyl-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-6-phenyl-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine
PubChem CID137430418
Molecular FormulaC26H20ClF3N6
Molecular Weight508.94 g/mol
Exact Mass508.14
IUPAC Name5-(8-chloroquinolin-6-yl)-6-phenyl-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1NCCn1ccc(C(F)(F)F)c1
InChIInChI=1S/C26H20ClF3N6/c27-20-14-18(13-17-7-4-9-32-21(17)20)23-22(16-5-2-1-3-6-16)34-24(31)25(35-23)33-10-12-36-11-8-19(15-36)26(28,29)30/h1-9,11,13-15H,10,12H2,(H2,31,34)(H,33,35)
InChIKeyJKEWTKZBJMQMGX-UHFFFAOYSA-N
XLogP6.53
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.94
LogP ≤ 56.53
H-Bond Donors ≤ 52
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-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine (CID 137430418) is 5-(8-chloroquinolin-6-yl)-6-phenyl-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-phenyl-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-phenyl-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1NCCn1ccc(C(F)(F)F)c1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine?
The InChIKey is JKEWTKZBJMQMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6/c27-20-14-18(13-17-7-4-9-32-21(17)20)23-22(16-5-2-1-3-6-16)34-24(31)25(35-23)33-10-12-36-11-8-19(15-36)26(28,29)30/h1-9,11,13-15H,10,12H2,(H2,31,34)(H,33,35).
What are the key properties of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine?
5-(8-chloroquinolin-6-yl)-6-phenyl-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine has a molecular weight of 508.94 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 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-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine is sourced from PubChem (CID 137430418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).