N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide

C28H31F2N5O2 — CID 10164373

IUPACN-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide
SMILESCC(C)(F)CC[C@H](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)c1ncc[nH]1
InChIInChI=1S/C28H31F2N5O2/c1-28(2,30)11-10-19(26-31-12-13-32-26)16-25(36)23(15-18-6-5-7-20(29)14-18)35-27(37)24-17-33-21-8-3-4-9-22(21)34-24/h3-9,12-14,17,19,23,25,36H,10-11,15-16H2,1-2H3,(H,31,32)(H,35,37)/t19-,23+,25+/m1/s1
InChIKeyODHLTVBBEDWJJC-VPHKFGTKSA-N
MW507.59 g/mol
LogP4.90
Rot. Bonds11

About N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide

N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide (PubChem CID 10164373) has the molecular formula C28H31F2N5O2 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide
PubChem CID10164373
Molecular FormulaC28H31F2N5O2
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC NameN-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide
SMILESCC(C)(F)CC[C@H](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)c1ncc[nH]1
InChIInChI=1S/C28H31F2N5O2/c1-28(2,30)11-10-19(26-31-12-13-32-26)16-25(36)23(15-18-6-5-7-20(29)14-18)35-27(37)24-17-33-21-8-3-4-9-22(21)34-24/h3-9,12-14,17,19,23,25,36H,10-11,15-16H2,1-2H3,(H,31,32)(H,35,37)/t19-,23+,25+/m1/s1
InChIKeyODHLTVBBEDWJJC-VPHKFGTKSA-N
XLogP4.90
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-[3-(trifluoromethoxy)phenyl]nonan-2-yl]quinoxaline-2-carboxamide
CID 57217920
N-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide
CID 91031868
N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide
CID 90937784
bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate
CID 87964340
bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate
CID 173204205
N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide
CID 56996151
N-[6-amino-1-(3-fluorophenyl)-6-oxohexan-2-yl]quinoxaline-2-carboxamide;2-methylbutan-2-ol
CID 143143492
[(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate
CID 90933357
N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide
CID 91491512
N-[(2S,3S,5S)-5-carbamoyl-3-hydroxy-1-phenyl-6-propylnonan-2-yl]quinoxaline-2-carboxamide
CID 57100835
N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide
CID 54510938
N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
CID 57012011

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide (CID 10164373) is N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide is CC(C)(F)CC[C@H](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)c1ncc[nH]1.
What is the InChIKey of N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide?
The InChIKey is ODHLTVBBEDWJJC-VPHKFGTKSA-N. The full InChI is InChI=1S/C28H31F2N5O2/c1-28(2,30)11-10-19(26-31-12-13-32-26)16-25(36)23(15-18-6-5-7-20(29)14-18)35-27(37)24-17-33-21-8-3-4-9-22(21)34-24/h3-9,12-14,17,19,23,25,36H,10-11,15-16H2,1-2H3,(H,31,32)(H,35,37)/t19-,23+,25+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide?
N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 10164373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).