1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate

C135H173F5N38O18S6 — CID 159098003

IUPAC1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate
SMILESCC(C)c1cc(F)cc(-c2cccc(C#N)c2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1.CC(C)c1cc(F)cc(-c2cccnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.Cc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2cc(CN(C)C)n(C)n2)n(C)n1.Cn1nc(S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cc1C[N+](C)(C)C
InChIInChI=1S/C26H31FN6O3S.C23H30FN7O3S.C22H30FN7O3S.C22H27FN6O3S.C21H26FN7O3S.C21H29N5O3S/c1-16(2)22-11-20(27)12-23(19-9-7-8-18(10-19)14-28)25(22)29-26(34)31-37(35,36)24-13-21(15-32(5)6)33(30-24)17(3)4;1-14(2)19-7-17(24)8-20(16-10-25-13-26-11-16)22(19)27-23(32)29-35(33,34)21-9-18(12-30(5)6)31(28-21)15(3)4;1-13(2)17-9-15(23)10-18(19-8-14(3)25-30(19)7)21(17)24-22(31)27-34(32,33)20-11-16(12-28(4)5)29(6)26-20;1-14(2)18-9-16(23)10-19(15-7-6-8-24-12-15)21(18)25-22(30)27-33(31,32)20-11-17(13-28(3)4)29(5)26-20;1-13(2)17-6-15(22)7-18(14-9-23-12-24-10-14)20(17)25-21(30)27-33(31,32)19-8-16(11-28(3)4)29(5)26-19;1-25-16(13-26(2,3)4)12-19(23-25)30(28,29)24-21(27)22-20-17-9-5-7-14(17)11-15-8-6-10-18(15)20/h7-13,16-17H,15H2,1-6H3,(H2,29,31,34);7-11,13-15H,12H2,1-6H3,(H2,27,29,32);8-11,13H,12H2,1-7H3,(H2,24,27,31);6-12,14H,13H2,1-5H3,(H2,25,27,30);6-10,12-13H,11H2,1-5H3,(H2,25,27,30);11-12H,5-10,13H2,1-4H3,(H-,22,24,27)
InChIKeyKCXJYTXSDOFOIC-UHFFFAOYSA-N
MW2903.51 g/mol
LogP18.71
Rot. Bonds42

About 1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate

1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate (PubChem CID 159098003) has the molecular formula C135H173F5N38O18S6 and a molecular weight of 2903.51 g/mol. Its IUPAC name is 1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate.

Molecular Properties

Compound Name1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate
PubChem CID159098003
Molecular FormulaC135H173F5N38O18S6
Molecular Weight2903.51 g/mol
Exact Mass2901.20
IUPAC Name1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate
SMILESCC(C)c1cc(F)cc(-c2cccc(C#N)c2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1.CC(C)c1cc(F)cc(-c2cccnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.Cc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2cc(CN(C)C)n(C)n2)n(C)n1.Cn1nc(S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cc1C[N+](C)(C)C
InChIInChI=1S/C26H31FN6O3S.C23H30FN7O3S.C22H30FN7O3S.C22H27FN6O3S.C21H26FN7O3S.C21H29N5O3S/c1-16(2)22-11-20(27)12-23(19-9-7-8-18(10-19)14-28)25(22)29-26(34)31-37(35,36)24-13-21(15-32(5)6)33(30-24)17(3)4;1-14(2)19-7-17(24)8-20(16-10-25-13-26-11-16)22(19)27-23(32)29-35(33,34)21-9-18(12-30(5)6)31(28-21)15(3)4;1-13(2)17-9-15(23)10-18(19-8-14(3)25-30(19)7)21(17)24-22(31)27-34(32,33)20-11-16(12-28(4)5)29(6)26-20;1-14(2)18-9-16(23)10-19(15-7-6-8-24-12-15)21(18)25-22(30)27-33(31,32)20-11-17(13-28(3)4)29(5)26-20;1-13(2)17-6-15(22)7-18(14-9-23-12-24-10-14)20(17)25-21(30)27-33(31,32)19-8-16(11-28(3)4)29(5)26-19;1-25-16(13-26(2,3)4)12-19(23-25)30(28,29)24-21(27)22-20-17-9-5-7-14(17)11-15-8-6-10-18(15)20/h7-13,16-17H,15H2,1-6H3,(H2,29,31,34);7-11,13-15H,12H2,1-6H3,(H2,27,29,32);8-11,13H,12H2,1-7H3,(H2,24,27,31);6-12,14H,13H2,1-5H3,(H2,25,27,30);6-10,12-13H,11H2,1-5H3,(H2,25,27,30);11-12H,5-10,13H2,1-4H3,(H-,22,24,27)
InChIKeyKCXJYTXSDOFOIC-UHFFFAOYSA-N
XLogP18.71
TPSA687.12 Ų
H-Bond Donors11
H-Bond Acceptors43
Rotatable Bonds42
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002903.51
LogP ≤ 518.71
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate?
The IUPAC name of 1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate (CID 159098003) is 1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate.
What is the SMILES notation for 1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate?
The canonical SMILES for 1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate is CC(C)c1cc(F)cc(-c2cccc(C#N)c2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1.CC(C)c1cc(F)cc(-c2cccnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.Cc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2cc(CN(C)C)n(C)n2)n(C)n1.Cn1nc(S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cc1C[N+](C)(C)C.
What is the InChIKey of 1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate?
The InChIKey is KCXJYTXSDOFOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3S.C23H30FN7O3S.C22H30FN7O3S.C22H27FN6O3S.C21H26FN7O3S.C21H29N5O3S/c1-16(2)22-11-20(27)12-23(19-9-7-8-18(10-19)14-28)25(22)29-26(34)31-37(35,36)24-13-21(15-32(5)6)33(30-24)17(3)4;1-14(2)19-7-17(24)8-20(16-10-25-13-26-11-16)22(19)27-23(32)29-35(33,34)21-9-18(12-30(5)6)31(28-21)15(3)4;1-13(2)17-9-15(23)10-18(19-8-14(3)25-30(19)7)21(17)24-22(31)27-34(32,33)20-11-16(12-28(4)5)29(6)26-20;1-14(2)18-9-16(23)10-19(15-7-6-8-24-12-15)21(18)25-22(30)27-33(31,32)20-11-17(13-28(3)4)29(5)26-20;1-13(2)17-6-15(22)7-18(14-9-23-12-24-10-14)20(17)25-21(30)27-33(31,32)19-8-16(11-28(3)4)29(5)26-19;1-25-16(13-26(2,3)4)12-19(23-25)30(28,29)24-21(27)22-20-17-9-5-7-14(17)11-15-8-6-10-18(15)20/h7-13,16-17H,15H2,1-6H3,(H2,29,31,34);7-11,13-15H,12H2,1-6H3,(H2,27,29,32);8-11,13H,12H2,1-7H3,(H2,24,27,31);6-12,14H,13H2,1-5H3,(H2,25,27,30);6-10,12-13H,11H2,1-5H3,(H2,25,27,30);11-12H,5-10,13H2,1-4H3,(H-,22,24,27).
What are the key properties of 1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate?
1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate has a molecular weight of 2903.51 g/mol, XLogP of 18.71, 42 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate is sourced from PubChem (CID 159098003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).