1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea

C41H45FN10O6S2 — CID 130345203

IUPAC1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)N(c1ccc2cnn(C)c2c1)S(=O)(=O)N(c1c2c(cc3c1CCC3)CCC2)N(c1ccc2cn[nH]c2c1)S(=O)(=O)NC(N)=O
InChIInChI=1S/C41H45FN10O6S2/c1-23(2)34-17-29(42)18-35(24(3)4)38(34)46-41(54)50(30-14-13-28-22-45-49(5)37(28)20-30)60(57,58)52(39-32-10-6-8-25(32)16-26-9-7-11-33(26)39)51(59(55,56)48-40(43)53)31-15-12-27-21-44-47-36(27)19-31/h12-24H,6-11H2,1-5H3,(H,44,47)(H,46,54)(H3,43,48,53)
InChIKeyNDJJJQOFZSSTTN-UHFFFAOYSA-N
MW857.01 g/mol
LogP6.94
Rot. Bonds11

About 1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea

1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea (PubChem CID 130345203) has the molecular formula C41H45FN10O6S2 and a molecular weight of 857.01 g/mol. Its IUPAC name is 1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea.

Molecular Properties

Compound Name1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea
PubChem CID130345203
Molecular FormulaC41H45FN10O6S2
Molecular Weight857.01 g/mol
Exact Mass856.29
IUPAC Name1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)N(c1ccc2cnn(C)c2c1)S(=O)(=O)N(c1c2c(cc3c1CCC3)CCC2)N(c1ccc2cn[nH]c2c1)S(=O)(=O)NC(N)=O
InChIInChI=1S/C41H45FN10O6S2/c1-23(2)34-17-29(42)18-35(24(3)4)38(34)46-41(54)50(30-14-13-28-22-45-49(5)37(28)20-30)60(57,58)52(39-32-10-6-8-25(32)16-26-9-7-11-33(26)39)51(59(55,56)48-40(43)53)31-15-12-27-21-44-47-36(27)19-31/h12-24H,6-11H2,1-5H3,(H,44,47)(H,46,54)(H3,43,48,53)
InChIKeyNDJJJQOFZSSTTN-UHFFFAOYSA-N
XLogP6.94
TPSA208.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.01
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea?
The IUPAC name of 1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea (CID 130345203) is 1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea.
What is the SMILES notation for 1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea?
The canonical SMILES for 1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)N(c1ccc2cnn(C)c2c1)S(=O)(=O)N(c1c2c(cc3c1CCC3)CCC2)N(c1ccc2cn[nH]c2c1)S(=O)(=O)NC(N)=O.
What is the InChIKey of 1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea?
The InChIKey is NDJJJQOFZSSTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN10O6S2/c1-23(2)34-17-29(42)18-35(24(3)4)38(34)46-41(54)50(30-14-13-28-22-45-49(5)37(28)20-30)60(57,58)52(39-32-10-6-8-25(32)16-26-9-7-11-33(26)39)51(59(55,56)48-40(43)53)31-15-12-27-21-44-47-36(27)19-31/h12-24H,6-11H2,1-5H3,(H,44,47)(H,46,54)(H3,43,48,53).
What are the key properties of 1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea?
1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea has a molecular weight of 857.01 g/mol, XLogP of 6.94, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[carbamoylsulfamoyl(1H-indazol-6-yl)amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)sulfamoyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-(1-methylindazol-6-yl)urea is sourced from PubChem (CID 130345203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).