N-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine

C21H22F3N5O4 — CID 171556786

IUPACN-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)c1cnc2ccccc2c1
InChIInChI=1S/C16H18N2O4.C5H4F3N3/c19-13-5-6-22-14(15(13)20)9-18-16(21)11-7-10-3-1-2-4-12(10)17-8-11;6-5(7,8)3-1-10-2-4(9)11-3/h1-4,7-8,13-15,19-20H,5-6,9H2,(H,18,21);1-2H,(H2,9,11)
InChIKeyOSSGOCVIJDENJT-UHFFFAOYSA-N
MW465.43 g/mol
LogP1.55
Rot. Bonds3

About N-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine

N-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171556786) has the molecular formula C21H22F3N5O4 and a molecular weight of 465.43 g/mol. Its IUPAC name is N-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171556786
Molecular FormulaC21H22F3N5O4
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC NameN-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)c1cnc2ccccc2c1
InChIInChI=1S/C16H18N2O4.C5H4F3N3/c19-13-5-6-22-14(15(13)20)9-18-16(21)11-7-10-3-1-2-4-12(10)17-8-11;6-5(7,8)3-1-10-2-4(9)11-3/h1-4,7-8,13-15,19-20H,5-6,9H2,(H,18,21);1-2H,(H2,9,11)
InChIKeyOSSGOCVIJDENJT-UHFFFAOYSA-N
XLogP1.55
TPSA143.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

8-amino-2-(3-fluorophenyl)-N-(trans-3-hydroxycyclobutyl)-1,7-naphthyridine-5-carboxamide
CID 89730047
US10030016, Example 245
CID 68161311
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,5-naphthyridin-2-ylamino)-4-(oxan-3-ylamino)pyridine-3-carboxamide
CID 90155153
US20240300937, Example 1
CID 172149920
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]quinoline-2-carboxamide
CID 53307220
4-[[6-(difluoromethyl)pyridin-3-yl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide
CID 53307724
N-(2-hydroxyethyl)-5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]quinolin-7-yl]pyridine-3-carboxamide
CID 58645634
6-(3-fluorophenyl)-N-[(3S,4S)-4-hydroxy-1-quinoxalin-2-ylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 59743942
5,8-difluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]quinoline-2-carboxamide
CID 60209939
6-(3-fluorophenyl)-N-(4-hydroxy-1-quinoxalin-2-ylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 67267160
trans-6-(3-fluorophenyl)-N-[4-hydroxy-1-quinoxalin-2-ylpyrrolidin-3-yl]nicotinamide
CID 67267161
6-(3-fluorophenyl)-N-[1-[3-(2-hydroxyethylamino)quinoxalin-2-yl]piperidin-4-yl]pyridine-3-carboxamide
CID 67268351

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine (CID 171556786) is N-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine is Nc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)c1cnc2ccccc2c1.
What is the InChIKey of N-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is OSSGOCVIJDENJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4.C5H4F3N3/c19-13-5-6-22-14(15(13)20)9-18-16(21)11-7-10-3-1-2-4-12(10)17-8-11;6-5(7,8)3-1-10-2-4(9)11-3/h1-4,7-8,13-15,19-20H,5-6,9H2,(H,18,21);1-2H,(H2,9,11).
What are the key properties of N-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
N-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 465.43 g/mol, XLogP of 1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171556786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).