1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide

C40H49F3N10O7S2 — CID 157244767

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide
SMILESCN(CCn1ccc(S(N)(=O)=O)n1)C(=O)C(F)(F)F.CNCCn1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.O=C=Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C19H25N5O3S.C13H13NO.C8H11F3N4O3S/c1-20-9-11-24-10-8-17(22-24)28(26,27)23-19(25)21-18-15-6-2-4-13(15)12-14-5-3-7-16(14)18;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-14(7(16)8(9,10)11)4-5-15-3-2-6(13-15)19(12,17)18/h8,10,12,20H,2-7,9,11H2,1H3,(H2,21,23,25);7H,1-6H2;2-3H,4-5H2,1H3,(H2,12,17,18)
InChIKeyAVPYHASMJHXBID-UHFFFAOYSA-N
MW903.02 g/mol
LogP3.77
Rot. Bonds11

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide (PubChem CID 157244767) has the molecular formula C40H49F3N10O7S2 and a molecular weight of 903.02 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide
PubChem CID157244767
Molecular FormulaC40H49F3N10O7S2
Molecular Weight903.02 g/mol
Exact Mass902.32
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide
SMILESCN(CCn1ccc(S(N)(=O)=O)n1)C(=O)C(F)(F)F.CNCCn1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.O=C=Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C19H25N5O3S.C13H13NO.C8H11F3N4O3S/c1-20-9-11-24-10-8-17(22-24)28(26,27)23-19(25)21-18-15-6-2-4-13(15)12-14-5-3-7-16(14)18;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-14(7(16)8(9,10)11)4-5-15-3-2-6(13-15)19(12,17)18/h8,10,12,20H,2-7,9,11H2,1H3,(H2,21,23,25);7H,1-6H2;2-3H,4-5H2,1H3,(H2,12,17,18)
InChIKeyAVPYHASMJHXBID-UHFFFAOYSA-N
XLogP3.77
TPSA232.84 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.02
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide (CID 157244767) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide is CN(CCn1ccc(S(N)(=O)=O)n1)C(=O)C(F)(F)F.CNCCn1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.O=C=Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide?
The InChIKey is AVPYHASMJHXBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S.C13H13NO.C8H11F3N4O3S/c1-20-9-11-24-10-8-17(22-24)28(26,27)23-19(25)21-18-15-6-2-4-13(15)12-14-5-3-7-16(14)18;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-14(7(16)8(9,10)11)4-5-15-3-2-6(13-15)19(12,17)18/h8,10,12,20H,2-7,9,11H2,1H3,(H2,21,23,25);7H,1-6H2;2-3H,4-5H2,1H3,(H2,12,17,18).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide has a molecular weight of 903.02 g/mol, XLogP of 3.77, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2,2,2-trifluoro-N-methyl-N-[2-(3-sulfamoylpyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 157244767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).