N-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide

C23H16F6N6O2 — CID 58645634

IUPACN-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide
SMILESO=C(NCCO)c1cnc(-c2ccc3c(Nc4cnc(C(F)(F)F)cn4)ccnc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H16F6N6O2/c24-22(25,26)15-7-13(21(37)31-5-6-36)9-34-20(15)12-1-2-14-16(3-4-30-17(14)8-12)35-19-11-32-18(10-33-19)23(27,28)29/h1-4,7-11,36H,5-6H2,(H,31,37)(H,30,33,35)
InChIKeyHLFCWTGGMSILTF-UHFFFAOYSA-N
MW522.41 g/mol
LogP4.59
Rot. Bonds6

About N-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide

N-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide (PubChem CID 58645634) has the molecular formula C23H16F6N6O2 and a molecular weight of 522.41 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide
PubChem CID58645634
Molecular FormulaC23H16F6N6O2
Molecular Weight522.41 g/mol
Exact Mass522.12
IUPAC NameN-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide
SMILESO=C(NCCO)c1cnc(-c2ccc3c(Nc4cnc(C(F)(F)F)cn4)ccnc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H16F6N6O2/c24-22(25,26)15-7-13(21(37)31-5-6-36)9-34-20(15)12-1-2-14-16(3-4-30-17(14)8-12)35-19-11-32-18(10-33-19)23(27,28)29/h1-4,7-11,36H,5-6H2,(H,31,37)(H,30,33,35)
InChIKeyHLFCWTGGMSILTF-UHFFFAOYSA-N
XLogP4.59
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide (CID 58645634) is N-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide is O=C(NCCO)c1cnc(-c2ccc3c(Nc4cnc(C(F)(F)F)cn4)ccnc3c2)c(C(F)(F)F)c1.
What is the InChIKey of N-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide?
The InChIKey is HLFCWTGGMSILTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N6O2/c24-22(25,26)15-7-13(21(37)31-5-6-36)9-34-20(15)12-1-2-14-16(3-4-30-17(14)8-12)35-19-11-32-18(10-33-19)23(27,28)29/h1-4,7-11,36H,5-6H2,(H,31,37)(H,30,33,35).
What are the key properties of N-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide?
N-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide has a molecular weight of 522.41 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58645634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).