1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea

C38H51N9O6S2 — CID 146394253

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea
SMILESCC(C)n1cc(NS(=O)(=O)NC(=O)Nc2c3c(c(CN4CC[C@@H](N(C)S(=O)(=O)NC(=O)Nc5c6c(cc7c5CCC7)CCC6)C4)c4c2CCC4)CCC3)cn1
InChIInChI=1S/C38H51N9O6S2/c1-23(2)47-20-26(19-39-47)42-54(50,51)43-37(48)41-36-32-14-6-12-30(32)34(31-13-7-15-33(31)36)22-46-17-16-27(21-46)45(3)55(52,53)44-38(49)40-35-28-10-4-8-24(28)18-25-9-5-11-29(25)35/h18-20,23,27,42H,4-17,21-22H2,1-3H3,(H2,40,44,49)(H2,41,43,48)/t27-/m1/s1
InChIKeyNYUWMRZAVQTAEI-HHHXNRCGSA-N
MW794.02 g/mol
LogP4.47
Rot. Bonds11

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea (PubChem CID 146394253) has the molecular formula C38H51N9O6S2 and a molecular weight of 794.02 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea
PubChem CID146394253
Molecular FormulaC38H51N9O6S2
Molecular Weight794.02 g/mol
Exact Mass793.34
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea
SMILESCC(C)n1cc(NS(=O)(=O)NC(=O)Nc2c3c(c(CN4CC[C@@H](N(C)S(=O)(=O)NC(=O)Nc5c6c(cc7c5CCC7)CCC6)C4)c4c2CCC4)CCC3)cn1
InChIInChI=1S/C38H51N9O6S2/c1-23(2)47-20-26(19-39-47)42-54(50,51)43-37(48)41-36-32-14-6-12-30(32)34(31-13-7-15-33(31)36)22-46-17-16-27(21-46)45(3)55(52,53)44-38(49)40-35-28-10-4-8-24(28)18-25-9-5-11-29(25)35/h18-20,23,27,42H,4-17,21-22H2,1-3H3,(H2,40,44,49)(H2,41,43,48)/t27-/m1/s1
InChIKeyNYUWMRZAVQTAEI-HHHXNRCGSA-N
XLogP4.47
TPSA186.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500794.02
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea (CID 146394253) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea is CC(C)n1cc(NS(=O)(=O)NC(=O)Nc2c3c(c(CN4CC[C@@H](N(C)S(=O)(=O)NC(=O)Nc5c6c(cc7c5CCC7)CCC6)C4)c4c2CCC4)CCC3)cn1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea?
The InChIKey is NYUWMRZAVQTAEI-HHHXNRCGSA-N. The full InChI is InChI=1S/C38H51N9O6S2/c1-23(2)47-20-26(19-39-47)42-54(50,51)43-37(48)41-36-32-14-6-12-30(32)34(31-13-7-15-33(31)36)22-46-17-16-27(21-46)45(3)55(52,53)44-38(49)40-35-28-10-4-8-24(28)18-25-9-5-11-29(25)35/h18-20,23,27,42H,4-17,21-22H2,1-3H3,(H2,40,44,49)(H2,41,43,48)/t27-/m1/s1.
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea has a molecular weight of 794.02 g/mol, XLogP of 4.47, 11 rotatable bonds, 5 hydrogen bond donors, and 9 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-[methyl-[(3R)-1-[[8-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]pyrrolidin-3-yl]sulfamoyl]urea is sourced from PubChem (CID 146394253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).