2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid

C17H17F3N6O6 — CID 171556669

IUPAC2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1
InChIInChI=1S/C17H17F3N6O6/c18-17(19,20)10-4-21-5-11(26-10)25-8-6-32-9(13(28)12(8)27)3-24-15(29)14-22-1-7(2-23-14)16(30)31/h1-2,4-5,8-9,12-13,27-28H,3,6H2,(H,24,29)(H,25,26)(H,30,31)/t8-,9+,12+,13-/m0/s1
InChIKeyDOJXKYDZNIWGPA-ZFWZSOMGSA-N
MW458.35 g/mol
LogP-0.69
Rot. Bonds6

About 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid

2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid (PubChem CID 171556669) has the molecular formula C17H17F3N6O6 and a molecular weight of 458.35 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid
PubChem CID171556669
Molecular FormulaC17H17F3N6O6
Molecular Weight458.35 g/mol
Exact Mass458.12
IUPAC Name2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1
InChIInChI=1S/C17H17F3N6O6/c18-17(19,20)10-4-21-5-11(26-10)25-8-6-32-9(13(28)12(8)27)3-24-15(29)14-22-1-7(2-23-14)16(30)31/h1-2,4-5,8-9,12-13,27-28H,3,6H2,(H,24,29)(H,25,26)(H,30,31)/t8-,9+,12+,13-/m0/s1
InChIKeyDOJXKYDZNIWGPA-ZFWZSOMGSA-N
XLogP-0.69
TPSA179.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrimidine-5-carboxamide
CID 171556865
methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate
CID 171556877
2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid
CID 171556923
(2R,3R,4R,5S)-2-[[5-(hydroxymethyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556982
N-[(3,4-dihydroxyoxan-2-yl)methyl]pyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556994
5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylic acid
CID 171557097
2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrimidine-5-carboxylic acid
CID 171557364
N-[(3,4-dihydroxyoxan-2-yl)methyl]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557477
2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid
CID 171557592
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrazine-2-carboxamide
CID 171557671
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrimidine-2-carboxamide
CID 171557889
methyl 2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]pyrimidine-5-carboxylate
CID 171558088

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid (CID 171556669) is 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(C(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1.
What is the InChIKey of 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid?
The InChIKey is DOJXKYDZNIWGPA-ZFWZSOMGSA-N. The full InChI is InChI=1S/C17H17F3N6O6/c18-17(19,20)10-4-21-5-11(26-10)25-8-6-32-9(13(28)12(8)27)3-24-15(29)14-22-1-7(2-23-14)16(30)31/h1-2,4-5,8-9,12-13,27-28H,3,6H2,(H,24,29)(H,25,26)(H,30,31)/t8-,9+,12+,13-/m0/s1.
What are the key properties of 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid?
2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid has a molecular weight of 458.35 g/mol, XLogP of -0.69, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 171556669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).