6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate

C42H42F2N12O6S2 — CID 158328766

IUPAC6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate
SMILESCN(C)c1cncc(S(=O)(=O)NC(=O)Nc2c(-c3ccncc3)cc(F)c3c2CCC3)n1.CN(C)c1cncc(S(N)(=O)=O)n1.N#COc1c(-c2ccncc2)cc(F)c2c1CCC2
InChIInChI=1S/C21H21FN6O3S.C15H11FN2O.C6H10N4O2S/c1-28(2)18-11-24-12-19(25-18)32(30,31)27-21(29)26-20-15-5-3-4-14(15)17(22)10-16(20)13-6-8-23-9-7-13;16-14-8-13(10-4-6-18-7-5-10)15(19-9-17)12-3-1-2-11(12)14;1-10(2)5-3-8-4-6(9-5)13(7,11)12/h6-12H,3-5H2,1-2H3,(H2,26,27,29);4-8H,1-3H2;3-4H,1-2H3,(H2,7,11,12)
InChIKeyGPSYNBGEVVHZBE-UHFFFAOYSA-N
MW913.01 g/mol
LogP5.17
Rot. Bonds9

About 6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate

6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate (PubChem CID 158328766) has the molecular formula C42H42F2N12O6S2 and a molecular weight of 913.01 g/mol. Its IUPAC name is 6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate.

Molecular Properties

Compound Name6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate
PubChem CID158328766
Molecular FormulaC42H42F2N12O6S2
Molecular Weight913.01 g/mol
Exact Mass912.28
IUPAC Name6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate
SMILESCN(C)c1cncc(S(=O)(=O)NC(=O)Nc2c(-c3ccncc3)cc(F)c3c2CCC3)n1.CN(C)c1cncc(S(N)(=O)=O)n1.N#COc1c(-c2ccncc2)cc(F)c2c1CCC2
InChIInChI=1S/C21H21FN6O3S.C15H11FN2O.C6H10N4O2S/c1-28(2)18-11-24-12-19(25-18)32(30,31)27-21(29)26-20-15-5-3-4-14(15)17(22)10-16(20)13-6-8-23-9-7-13;16-14-8-13(10-4-6-18-7-5-10)15(19-9-17)12-3-1-2-11(12)14;1-10(2)5-3-8-4-6(9-5)13(7,11)12/h6-12H,3-5H2,1-2H3,(H2,26,27,29);4-8H,1-3H2;3-4H,1-2H3,(H2,7,11,12)
InChIKeyGPSYNBGEVVHZBE-UHFFFAOYSA-N
XLogP5.17
TPSA252.27 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.01
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate?
The IUPAC name of 6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate (CID 158328766) is 6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate.
What is the SMILES notation for 6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate?
The canonical SMILES for 6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate is CN(C)c1cncc(S(=O)(=O)NC(=O)Nc2c(-c3ccncc3)cc(F)c3c2CCC3)n1.CN(C)c1cncc(S(N)(=O)=O)n1.N#COc1c(-c2ccncc2)cc(F)c2c1CCC2.
What is the InChIKey of 6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate?
The InChIKey is GPSYNBGEVVHZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S.C15H11FN2O.C6H10N4O2S/c1-28(2)18-11-24-12-19(25-18)32(30,31)27-21(29)26-20-15-5-3-4-14(15)17(22)10-16(20)13-6-8-23-9-7-13;16-14-8-13(10-4-6-18-7-5-10)15(19-9-17)12-3-1-2-11(12)14;1-10(2)5-3-8-4-6(9-5)13(7,11)12/h6-12H,3-5H2,1-2H3,(H2,26,27,29);4-8H,1-3H2;3-4H,1-2H3,(H2,7,11,12).
What are the key properties of 6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate?
6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate has a molecular weight of 913.01 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)pyrazine-2-sulfonamide;1-[6-(dimethylamino)pyrazin-2-yl]sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate is sourced from PubChem (CID 158328766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).