N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-benzimidazole-2-carboxamide

C19H19F3N6O4 — CID 171557062

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-benzimidazole-2-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19F3N6O4/c20-19(21,22)13-6-23-7-14(28-13)25-11-8-32-12(16(30)15(11)29)5-24-18(31)17-26-9-3-1-2-4-10(9)27-17/h1-4,6-7,11-12,15-16,29-30H,5,8H2,(H,24,31)(H,25,28)(H,26,27)/t11-,12+,15+,16-/m0/s1
InChIKeyCNFBSNZKSLLEOF-OJDYBEQGSA-N
MW452.39 g/mol
LogP0.70
Rot. Bonds5

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-benzimidazole-2-carboxamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-benzimidazole-2-carboxamide (PubChem CID 171557062) has the molecular formula C19H19F3N6O4 and a molecular weight of 452.39 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]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-benzimidazole-2-carboxamide
PubChem CID171557062
Molecular FormulaC19H19F3N6O4
Molecular Weight452.39 g/mol
Exact Mass452.14
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-benzimidazole-2-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19F3N6O4/c20-19(21,22)13-6-23-7-14(28-13)25-11-8-32-12(16(30)15(11)29)5-24-18(31)17-26-9-3-1-2-4-10(9)27-17/h1-4,6-7,11-12,15-16,29-30H,5,8H2,(H,24,31)(H,25,28)(H,26,27)/t11-,12+,15+,16-/m0/s1
InChIKeyCNFBSNZKSLLEOF-OJDYBEQGSA-N
XLogP0.70
TPSA145.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-benzimidazole-2-carboxamide 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

1H-benzimidazol-2-yl-[3-[3-[4-(1-hydroxyethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]methanone
CID 58546788
1H-benzimidazol-2-yl-[3-[3-(3-hydroxypiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone
CID 58546853
1H-benzimidazol-2-yl-[3-[3-[(3S)-3-hydroxypiperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]methanone
CID 58547008
(1H-benzoimidazol-2-yl)-{3-[3-(4-hydroxy-piperidin-1-yl)-pyrazin-2-yl]-azetidin-1-yl}-methanone
CID 58547358
1H-benzimidazol-2-yl-[3-[3-[(3R)-3-hydroxypiperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]methanone
CID 58547381
1H-benzimidazol-2-yl-[3-[3-(4-hydroxypiperidin-1-yl)pyrazin-2-yl]oxyazetidin-1-yl]methanone
CID 58547909
US20240174652, Example 2
CID 171534676
US20240174652, Example 9
CID 171534685
US20240174652, Example 11
CID 171534729
US20240174652, Example 10
CID 171534779
US20240174652, Example 8
CID 171598107
US20240182453, Example 151
CID 171608040

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]-1H-benzimidazole-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]-1H-benzimidazole-2-carboxamide (CID 171557062) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-benzimidazole-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]-1H-benzimidazole-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]-1H-benzimidazole-2-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is CNFBSNZKSLLEOF-OJDYBEQGSA-N. The full InChI is InChI=1S/C19H19F3N6O4/c20-19(21,22)13-6-23-7-14(28-13)25-11-8-32-12(16(30)15(11)29)5-24-18(31)17-26-9-3-1-2-4-10(9)27-17/h1-4,6-7,11-12,15-16,29-30H,5,8H2,(H,24,31)(H,25,28)(H,26,27)/t11-,12+,15+,16-/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]-1H-benzimidazole-2-carboxamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 452.39 g/mol, XLogP of 0.70, 5 rotatable bonds, 5 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]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 171557062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).