[(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid

C21H28F2N6O5S2 — CID 67051296

IUPAC[(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid
SMILESCOc1cc(NS(=O)(=O)N2CC[C@](N)(N(C(=O)O)C(C)(C)C)C2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C21H28F2N6O5S2/c1-20(2,3)29(19(30)31)21(24)8-9-28(12-21)36(32,33)27-15-10-16(34-4)26-18(25-15)35-11-13-6-5-7-14(22)17(13)23/h5-7,10H,8-9,11-12,24H2,1-4H3,(H,30,31)(H,25,26,27)/t21-/m0/s1
InChIKeyWVDOBIGMDFPBKT-NRFANRHFSA-N
MW546.62 g/mol
LogP2.85
Rot. Bonds8

About [(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid

[(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid (PubChem CID 67051296) has the molecular formula C21H28F2N6O5S2 and a molecular weight of 546.62 g/mol. Its IUPAC name is [(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid
PubChem CID67051296
Molecular FormulaC21H28F2N6O5S2
Molecular Weight546.62 g/mol
Exact Mass546.15
IUPAC Name[(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid
SMILESCOc1cc(NS(=O)(=O)N2CC[C@](N)(N(C(=O)O)C(C)(C)C)C2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C21H28F2N6O5S2/c1-20(2,3)29(19(30)31)21(24)8-9-28(12-21)36(32,33)27-15-10-16(34-4)26-18(25-15)35-11-13-6-5-7-14(22)17(13)23/h5-7,10H,8-9,11-12,24H2,1-4H3,(H,30,31)(H,25,26,27)/t21-/m0/s1
InChIKeyWVDOBIGMDFPBKT-NRFANRHFSA-N
XLogP2.85
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid?
The IUPAC name of [(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid (CID 67051296) is [(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid is COc1cc(NS(=O)(=O)N2CC[C@](N)(N(C(=O)O)C(C)(C)C)C2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of [(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid?
The InChIKey is WVDOBIGMDFPBKT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28F2N6O5S2/c1-20(2,3)29(19(30)31)21(24)8-9-28(12-21)36(32,33)27-15-10-16(34-4)26-18(25-15)35-11-13-6-5-7-14(22)17(13)23/h5-7,10H,8-9,11-12,24H2,1-4H3,(H,30,31)(H,25,26,27)/t21-/m0/s1.
What are the key properties of [(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid?
[(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid has a molecular weight of 546.62 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67051296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).