5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline

C45H56F2N14O6S2 — CID 158930183

IUPAC5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
SMILESCC(C)c1cc(F)cc(-c2ccnc(C(N)=O)c2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.CN(C)Cc1cc(S(N)(=O)=O)nn1C.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2N)ccn1
InChIInChI=1S/C23H28FN7O4S.C15H14FN3.C7H14N4O2S/c1-13(2)17-9-15(24)10-18(14-6-7-26-19(8-14)22(25)32)21(17)27-23(33)29-36(34,35)20-11-16(12-30(3)4)31(5)28-20;1-9(2)12-7-11(16)8-13(15(12)17)10-4-5-19-14(6-10)18-3;1-10(2)5-6-4-7(9-11(6)3)14(8,12)13/h6-11,13H,12H2,1-5H3,(H2,25,32)(H2,27,29,33);4-9H,17H2,1-2H3;4H,5H2,1-3H3,(H2,8,12,13)
InChIKeyJIYLLNNMCWZEAK-UHFFFAOYSA-N
MW991.16 g/mol
LogP5.69
Rot. Bonds13

About 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline

5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline (PubChem CID 158930183) has the molecular formula C45H56F2N14O6S2 and a molecular weight of 991.16 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
PubChem CID158930183
Molecular FormulaC45H56F2N14O6S2
Molecular Weight991.16 g/mol
Exact Mass990.39
IUPAC Name5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
SMILESCC(C)c1cc(F)cc(-c2ccnc(C(N)=O)c2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.CN(C)Cc1cc(S(N)(=O)=O)nn1C.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2N)ccn1
InChIInChI=1S/C23H28FN7O4S.C15H14FN3.C7H14N4O2S/c1-13(2)17-9-15(24)10-18(14-6-7-26-19(8-14)22(25)32)21(17)27-23(33)29-36(34,35)20-11-16(12-30(3)4)31(5)28-20;1-9(2)12-7-11(16)8-13(15(12)17)10-4-5-19-14(6-10)18-3;1-10(2)5-6-4-7(9-11(6)3)14(8,12)13/h6-11,13H,12H2,1-5H3,(H2,25,32)(H2,27,29,33);4-9H,17H2,1-2H3;4H,5H2,1-3H3,(H2,8,12,13)
InChIKeyJIYLLNNMCWZEAK-UHFFFAOYSA-N
XLogP5.69
TPSA276.80 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.16
LogP ≤ 55.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline?
The IUPAC name of 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline (CID 158930183) is 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline.
What is the SMILES notation for 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline?
The canonical SMILES for 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline is CC(C)c1cc(F)cc(-c2ccnc(C(N)=O)c2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.CN(C)Cc1cc(S(N)(=O)=O)nn1C.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2N)ccn1.
What is the InChIKey of 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline?
The InChIKey is JIYLLNNMCWZEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O4S.C15H14FN3.C7H14N4O2S/c1-13(2)17-9-15(24)10-18(14-6-7-26-19(8-14)22(25)32)21(17)27-23(33)29-36(34,35)20-11-16(12-30(3)4)31(5)28-20;1-9(2)12-7-11(16)8-13(15(12)17)10-4-5-19-14(6-10)18-3;1-10(2)5-6-4-7(9-11(6)3)14(8,12)13/h6-11,13H,12H2,1-5H3,(H2,25,32)(H2,27,29,33);4-9H,17H2,1-2H3;4H,5H2,1-3H3,(H2,8,12,13).
What are the key properties of 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline?
5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline has a molecular weight of 991.16 g/mol, XLogP of 5.69, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;4-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylcarbamoylamino]-5-fluoro-3-propan-2-ylphenyl]pyridine-2-carboxamide;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline is sourced from PubChem (CID 158930183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).