1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

C37H45F3N6O7S2 — CID 155121061

IUPAC1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESCCN1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2C(C2CCc5c2cc2c(c5NC(=O)NS(=O)(=O)C5CCN(C(=O)C(F)(F)F)C5)CCC2)CC4)CCC3)C1
InChIInChI=1S/C37H45F3N6O7S2/c1-2-45-17-24(18-45)55(52,53)44-36(49)42-33-26-8-3-5-20(26)15-22-9-10-28(31(22)33)27-11-12-29-30(27)16-21-6-4-7-25(21)32(29)41-35(48)43-54(50,51)23-13-14-46(19-23)34(47)37(38,39)40/h15-16,23-24,27-28H,2-14,17-19H2,1H3,(H2,41,43,48)(H2,42,44,49)
InChIKeyJQXVIQPMFVSYDC-UHFFFAOYSA-N
MW806.93 g/mol
LogP4.19
Rot. Bonds8

About 1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (PubChem CID 155121061) has the molecular formula C37H45F3N6O7S2 and a molecular weight of 806.93 g/mol. Its IUPAC name is 1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

Molecular Properties

Compound Name1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
PubChem CID155121061
Molecular FormulaC37H45F3N6O7S2
Molecular Weight806.93 g/mol
Exact Mass806.27
IUPAC Name1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESCCN1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2C(C2CCc5c2cc2c(c5NC(=O)NS(=O)(=O)C5CCN(C(=O)C(F)(F)F)C5)CCC2)CC4)CCC3)C1
InChIInChI=1S/C37H45F3N6O7S2/c1-2-45-17-24(18-45)55(52,53)44-36(49)42-33-26-8-3-5-20(26)15-22-9-10-28(31(22)33)27-11-12-29-30(27)16-21-6-4-7-25(21)32(29)41-35(48)43-54(50,51)23-13-14-46(19-23)34(47)37(38,39)40/h15-16,23-24,27-28H,2-14,17-19H2,1H3,(H2,41,43,48)(H2,42,44,49)
InChIKeyJQXVIQPMFVSYDC-UHFFFAOYSA-N
XLogP4.19
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500806.93
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The IUPAC name of 1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (CID 155121061) is 1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.
What is the SMILES notation for 1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The canonical SMILES for 1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is CCN1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2C(C2CCc5c2cc2c(c5NC(=O)NS(=O)(=O)C5CCN(C(=O)C(F)(F)F)C5)CCC2)CC4)CCC3)C1.
What is the InChIKey of 1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The InChIKey is JQXVIQPMFVSYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N6O7S2/c1-2-45-17-24(18-45)55(52,53)44-36(49)42-33-26-8-3-5-20(26)15-22-9-10-28(31(22)33)27-11-12-29-30(27)16-21-6-4-7-25(21)32(29)41-35(48)43-54(50,51)23-13-14-46(19-23)34(47)37(38,39)40/h15-16,23-24,27-28H,2-14,17-19H2,1H3,(H2,41,43,48)(H2,42,44,49).
What are the key properties of 1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea has a molecular weight of 806.93 g/mol, XLogP of 4.19, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylazetidin-3-yl)sulfonyl-3-[3-[4-[[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is sourced from PubChem (CID 155121061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).