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

C22H21F3N6O4 — CID 171556947

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5-phenylpyrimidine-2-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ncc(-c2ccccc2)cn1
InChIInChI=1S/C22H21F3N6O4/c23-22(24,25)16-9-26-10-17(31-16)30-14-11-35-15(19(33)18(14)32)8-29-21(34)20-27-6-13(7-28-20)12-4-2-1-3-5-12/h1-7,9-10,14-15,18-19,32-33H,8,11H2,(H,29,34)(H,30,31)/t14-,15+,18+,19-/m0/s1
InChIKeyXEEYGVWISRRGQD-SFUIVIKGSA-N
MW490.44 g/mol
LogP1.28
Rot. Bonds6

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

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5-phenylpyrimidine-2-carboxamide (PubChem CID 171556947) has the molecular formula C22H21F3N6O4 and a molecular weight of 490.44 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]-5-phenylpyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5-phenylpyrimidine-2-carboxamide
PubChem CID171556947
Molecular FormulaC22H21F3N6O4
Molecular Weight490.44 g/mol
Exact Mass490.16
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5-phenylpyrimidine-2-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ncc(-c2ccccc2)cn1
InChIInChI=1S/C22H21F3N6O4/c23-22(24,25)16-9-26-10-17(31-16)30-14-11-35-15(19(33)18(14)32)8-29-21(34)20-27-6-13(7-28-20)12-4-2-1-3-5-12/h1-7,9-10,14-15,18-19,32-33H,8,11H2,(H,29,34)(H,30,31)/t14-,15+,18+,19-/m0/s1
InChIKeyXEEYGVWISRRGQD-SFUIVIKGSA-N
XLogP1.28
TPSA142.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268194
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1R)-1-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90451909
4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 124189370
5-(3-morpholin-4-yl-7H-cyclopenta[b]pyridin-5-yl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidine-2-carboxamide
CID 163704485
5-(3-morpholin-4-yl-7H-cyclopenta[b]pyridin-5-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2-carboxamide
CID 163712587
5-(3-morpholin-4-yl-7H-cyclopenta[b]pyridin-5-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]pyrimidine-2-carboxamide
CID 164026572
5-(3-morpholin-4-yl-7H-cyclopenta[b]pyridin-5-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2-carboxamide
CID 164156576
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 167221955
(3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol
CID 169259515
5-[[8-[4-(Trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol
CID 169259568
1-[6-[2-(2-Fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid
CID 170437488
4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one
CID 170445828

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]-5-phenylpyrimidine-2-carboxamide?
The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5-phenylpyrimidine-2-carboxamide (CID 171556947) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5-phenylpyrimidine-2-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]-5-phenylpyrimidine-2-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5-phenylpyrimidine-2-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ncc(-c2ccccc2)cn1.
What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5-phenylpyrimidine-2-carboxamide?
The InChIKey is XEEYGVWISRRGQD-SFUIVIKGSA-N. The full InChI is InChI=1S/C22H21F3N6O4/c23-22(24,25)16-9-26-10-17(31-16)30-14-11-35-15(19(33)18(14)32)8-29-21(34)20-27-6-13(7-28-20)12-4-2-1-3-5-12/h1-7,9-10,14-15,18-19,32-33H,8,11H2,(H,29,34)(H,30,31)/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]-5-phenylpyrimidine-2-carboxamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5-phenylpyrimidine-2-carboxamide has a molecular weight of 490.44 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 9 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]-5-phenylpyrimidine-2-carboxamide is sourced from PubChem (CID 171556947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).