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

C26H19ClF3N5O — CID 137431326

IUPAC5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethoxy]pyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1OCCn1ccc(C(F)(F)F)c1
InChIInChI=1S/C26H19ClF3N5O/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)
InChIKeyPSMQFHANYNPWBR-UHFFFAOYSA-N
MW509.92 g/mol
LogP6.49
Rot. Bonds6

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

5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethoxy]pyrazin-2-amine (PubChem CID 137431326) has the molecular formula C26H19ClF3N5O and a molecular weight of 509.92 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethoxy]pyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethoxy]pyrazin-2-amine
PubChem CID137431326
Molecular FormulaC26H19ClF3N5O
Molecular Weight509.92 g/mol
Exact Mass509.12
IUPAC Name5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethoxy]pyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1OCCn1ccc(C(F)(F)F)c1
InChIInChI=1S/C26H19ClF3N5O/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)
InChIKeyPSMQFHANYNPWBR-UHFFFAOYSA-N
XLogP6.49
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.92
LogP ≤ 56.49
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]ethoxy]pyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethoxy]pyrazin-2-amine (CID 137431326) is 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethoxy]pyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethoxy]pyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethoxy]pyrazin-2-amine is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1OCCn1ccc(C(F)(F)F)c1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethoxy]pyrazin-2-amine?
The InChIKey is PSMQFHANYNPWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N5O/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]ethoxy]pyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-6-phenyl-3-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethoxy]pyrazin-2-amine has a molecular weight of 509.92 g/mol, XLogP of 6.49, 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]ethoxy]pyrazin-2-amine is sourced from PubChem (CID 137431326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).