N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide

C21H20F3N5O4 — CID 171557350

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1cnc2ccccc2c1
InChIInChI=1S/C21H20F3N5O4/c22-21(23,24)16-8-25-9-17(29-16)28-14-10-33-15(19(31)18(14)30)7-27-20(32)12-5-11-3-1-2-4-13(11)26-6-12/h1-6,8-9,14-15,18-19,30-31H,7,10H2,(H,27,32)(H,28,29)/t14-,15+,18+,19-/m0/s1
InChIKeyXUHFTYZPJXOIKB-SFUIVIKGSA-N
MW463.42 g/mol
LogP1.37
Rot. Bonds5

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide (PubChem CID 171557350) has the molecular formula C21H20F3N5O4 and a molecular weight of 463.42 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide
PubChem CID171557350
Molecular FormulaC21H20F3N5O4
Molecular Weight463.42 g/mol
Exact Mass463.15
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1cnc2ccccc2c1
InChIInChI=1S/C21H20F3N5O4/c22-21(23,24)16-8-25-9-17(29-16)28-14-10-33-15(19(31)18(14)30)7-27-20(32)12-5-11-3-1-2-4-13(11)26-6-12/h1-6,8-9,14-15,18-19,30-31H,7,10H2,(H,27,32)(H,28,29)/t14-,15+,18+,19-/m0/s1
InChIKeyXUHFTYZPJXOIKB-SFUIVIKGSA-N
XLogP1.37
TPSA129.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide with MolForge

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Launch Full Analysis

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]-4-[(3-fluorooxan-4-yl)amino]-6-(1,5-naphthyridin-2-ylamino)pyridine-3-carboxamide
CID 90154837
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,5-naphthyridin-2-ylamino)-4-(oxan-3-ylamino)pyridine-3-carboxamide
CID 90155153
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoro-1,5-naphthyridin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide
CID 90155155
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,5-naphthyridin-2-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide
CID 90155157
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoroquinazolin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide
CID 90155283
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide
CID 90155377
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)-6-(quinazolin-6-ylamino)pyridine-3-carboxamide
CID 90155401
6-[(7-cyano-1,5-naphthyridin-2-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide
CID 118410832
US10030016, Example 347
CID 122695253
US11180494, Example 55
CID 146462173

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide?
The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide (CID 171557350) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1cnc2ccccc2c1.
What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide?
The InChIKey is XUHFTYZPJXOIKB-SFUIVIKGSA-N. The full InChI is InChI=1S/C21H20F3N5O4/c22-21(23,24)16-8-25-9-17(29-16)28-14-10-33-15(19(31)18(14)30)7-27-20(32)12-5-11-3-1-2-4-13(11)26-6-12/h1-6,8-9,14-15,18-19,30-31H,7,10H2,(H,27,32)(H,28,29)/t14-,15+,18+,19-/m0/s1.
What are the key properties of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide has a molecular weight of 463.42 g/mol, XLogP of 1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide is sourced from PubChem (CID 171557350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).