2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid

C30H31F3N8O6 — CID 69201887

IUPAC2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
SMILESCOC[C@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2NC(=O)C2CCC(C)N2C(=O)O)n1
InChIInChI=1S/C30H31F3N8O6/c1-14(13-46-3)35-28-38-20(12-23(39-28)47-22-6-4-5-18-24(22)40-25(34)27(43)36-18)17-9-8-16(30(31,32)33)11-19(17)37-26(42)21-10-7-15(2)41(21)29(44)45/h4-6,8-9,11-12,14-15,21H,7,10,13H2,1-3H3,(H2,34,40)(H,36,43)(H,37,42)(H,44,45)(H,35,38,39)/t14-,15?,21?/m0/s1
InChIKeyXXBIFZJLUMZAHP-VEBLATHCSA-N
MW656.62 g/mol
LogP4.69
Rot. Bonds9

About 2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid

2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid (PubChem CID 69201887) has the molecular formula C30H31F3N8O6 and a molecular weight of 656.62 g/mol. Its IUPAC name is 2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
PubChem CID69201887
Molecular FormulaC30H31F3N8O6
Molecular Weight656.62 g/mol
Exact Mass656.23
IUPAC Name2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
SMILESCOC[C@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2NC(=O)C2CCC(C)N2C(=O)O)n1
InChIInChI=1S/C30H31F3N8O6/c1-14(13-46-3)35-28-38-20(12-23(39-28)47-22-6-4-5-18-24(22)40-25(34)27(43)36-18)17-9-8-16(30(31,32)33)11-19(17)37-26(42)21-10-7-15(2)41(21)29(44)45/h4-6,8-9,11-12,14-15,21H,7,10,13H2,1-3H3,(H2,34,40)(H,36,43)(H,37,42)(H,44,45)(H,35,38,39)/t14-,15?,21?/m0/s1
InChIKeyXXBIFZJLUMZAHP-VEBLATHCSA-N
XLogP4.69
TPSA197.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.62
LogP ≤ 54.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 69201995
(2R)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)piperidine-2-carboxamide
CID 69330699
(2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide
CID 58691421
(2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide
CID 69330738
3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
CID 58612037
3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
CID 24860064
3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
CID 58612058
(2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidine-2-carboxamide
CID 87785992
3-amino-5-[2-[2-methylpropyl-[[1-(2-methylpropyl)piperidin-2-yl]methyl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
CID 69203292
(2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 91401714
2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
CID 69113871
(2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide
CID 58691316

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid (CID 69201887) is 2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid is COC[C@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2NC(=O)C2CCC(C)N2C(=O)O)n1.
What is the InChIKey of 2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid?
The InChIKey is XXBIFZJLUMZAHP-VEBLATHCSA-N. The full InChI is InChI=1S/C30H31F3N8O6/c1-14(13-46-3)35-28-38-20(12-23(39-28)47-22-6-4-5-18-24(22)40-25(34)27(43)36-18)17-9-8-16(30(31,32)33)11-19(17)37-26(42)21-10-7-15(2)41(21)29(44)45/h4-6,8-9,11-12,14-15,21H,7,10,13H2,1-3H3,(H2,34,40)(H,36,43)(H,37,42)(H,44,45)(H,35,38,39)/t14-,15?,21?/m0/s1.
What are the key properties of 2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid?
2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid has a molecular weight of 656.62 g/mol, XLogP of 4.69, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69201887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).