2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide

C92H117F3N18O12S4 — CID 158145199

IUPAC2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide
SMILESCc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)N(C)C2CCN(C)C2)ccn1.Cc1cc(-c2cccnc2)c(CC(=O)NS(=O)(=O)N(C)C2CCN(C)C2)c(C(C)C)c1.[C-]#[N+]c1cc(-c2cc(F)c3c(c2CC(=O)NS(=O)(=O)N(C)C2CCN(C)C2)CCC3)ccn1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)N(C)C2CCN(C)C2)ccn1
InChIInChI=1S/C23H26FN5O3S.C23H28FN5O3S.C23H31FN4O3S.C23H32N4O3S/c1-25-22-11-15(7-9-26-22)19-12-21(24)18-6-4-5-17(18)20(19)13-23(30)27-33(31,32)29(3)16-8-10-28(2)14-16;1-15(2)19-11-17(24)12-20(16-6-8-26-22(10-16)25-3)21(19)13-23(30)27-33(31,32)29(5)18-7-9-28(4)14-18;1-15(2)20-11-18(24)12-21(17-6-8-25-16(3)10-17)22(20)13-23(29)26-32(30,31)28(5)19-7-9-27(4)14-19;1-16(2)20-11-17(3)12-21(18-7-6-9-24-14-18)22(20)13-23(28)25-31(29,30)27(5)19-8-10-26(4)15-19/h7,9,11-12,16H,4-6,8,10,13-14H2,2-3H3,(H,27,30);6,8,10-12,15,18H,7,9,13-14H2,1-2,4-5H3,(H,27,30);6,8,10-12,15,19H,7,9,13-14H2,1-5H3,(H,26,29);6-7,9,11-12,14,16,19H,8,10,13,15H2,1-5H3,(H,25,28)
InChIKeyFUKXYGBWRDQOAD-UHFFFAOYSA-N
MW1852.32 g/mol
LogP11.15
Rot. Bonds27

About 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide

2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide (PubChem CID 158145199) has the molecular formula C92H117F3N18O12S4 and a molecular weight of 1852.32 g/mol. Its IUPAC name is 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide
PubChem CID158145199
Molecular FormulaC92H117F3N18O12S4
Molecular Weight1852.32 g/mol
Exact Mass1850.79
IUPAC Name2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide
SMILESCc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)N(C)C2CCN(C)C2)ccn1.Cc1cc(-c2cccnc2)c(CC(=O)NS(=O)(=O)N(C)C2CCN(C)C2)c(C(C)C)c1.[C-]#[N+]c1cc(-c2cc(F)c3c(c2CC(=O)NS(=O)(=O)N(C)C2CCN(C)C2)CCC3)ccn1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)N(C)C2CCN(C)C2)ccn1
InChIInChI=1S/C23H26FN5O3S.C23H28FN5O3S.C23H31FN4O3S.C23H32N4O3S/c1-25-22-11-15(7-9-26-22)19-12-21(24)18-6-4-5-17(18)20(19)13-23(30)27-33(31,32)29(3)16-8-10-28(2)14-16;1-15(2)19-11-17(24)12-20(16-6-8-26-22(10-16)25-3)21(19)13-23(30)27-33(31,32)29(5)18-7-9-28(4)14-18;1-15(2)20-11-18(24)12-21(17-6-8-25-16(3)10-17)22(20)13-23(29)26-32(30,31)28(5)19-7-9-27(4)14-19;1-16(2)20-11-17(3)12-21(18-7-6-9-24-14-18)22(20)13-23(28)25-31(29,30)27(5)19-8-10-26(4)15-19/h7,9,11-12,16H,4-6,8,10,13-14H2,2-3H3,(H,27,30);6,8,10-12,15,18H,7,9,13-14H2,1-2,4-5H3,(H,27,30);6,8,10-12,15,19H,7,9,13-14H2,1-5H3,(H,26,29);6-7,9,11-12,14,16,19H,8,10,13,15H2,1-5H3,(H,25,28)
InChIKeyFUKXYGBWRDQOAD-UHFFFAOYSA-N
XLogP11.15
TPSA339.16 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001852.32
LogP ≤ 511.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide?
The IUPAC name of 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide (CID 158145199) is 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide.
What is the SMILES notation for 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide?
The canonical SMILES for 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide is Cc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)N(C)C2CCN(C)C2)ccn1.Cc1cc(-c2cccnc2)c(CC(=O)NS(=O)(=O)N(C)C2CCN(C)C2)c(C(C)C)c1.[C-]#[N+]c1cc(-c2cc(F)c3c(c2CC(=O)NS(=O)(=O)N(C)C2CCN(C)C2)CCC3)ccn1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)N(C)C2CCN(C)C2)ccn1.
What is the InChIKey of 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide?
The InChIKey is FUKXYGBWRDQOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S.C23H28FN5O3S.C23H31FN4O3S.C23H32N4O3S/c1-25-22-11-15(7-9-26-22)19-12-21(24)18-6-4-5-17(18)20(19)13-23(30)27-33(31,32)29(3)16-8-10-28(2)14-16;1-15(2)19-11-17(24)12-20(16-6-8-26-22(10-16)25-3)21(19)13-23(30)27-33(31,32)29(5)18-7-9-28(4)14-18;1-15(2)20-11-18(24)12-21(17-6-8-25-16(3)10-17)22(20)13-23(29)26-32(30,31)28(5)19-7-9-27(4)14-19;1-16(2)20-11-17(3)12-21(18-7-6-9-24-14-18)22(20)13-23(28)25-31(29,30)27(5)19-8-10-26(4)15-19/h7,9,11-12,16H,4-6,8,10,13-14H2,2-3H3,(H,27,30);6,8,10-12,15,18H,7,9,13-14H2,1-2,4-5H3,(H,27,30);6,8,10-12,15,19H,7,9,13-14H2,1-5H3,(H,26,29);6-7,9,11-12,14,16,19H,8,10,13,15H2,1-5H3,(H,25,28).
What are the key properties of 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide?
2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide has a molecular weight of 1852.32 g/mol, XLogP of 11.15, 27 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide;N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]-2-(4-methyl-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide is sourced from PubChem (CID 158145199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).