1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C24H30FN3O6S — CID 170717811

IUPAC1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)(O)c1cc(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)oc1COC1CNC1
InChIInChI=1S/C24H30FN3O6S/c1-24(2,30)18-9-20(34-19(18)12-33-13-10-26-11-13)35(31,32)28-23(29)27-22-16-7-3-5-14(16)21(25)15-6-4-8-17(15)22/h9,13,26,30H,3-8,10-12H2,1-2H3,(H2,27,28,29)
InChIKeyYNTVABMCYKQZOE-UHFFFAOYSA-N
MW507.58 g/mol
LogP2.62
Rot. Bonds7

About 1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 170717811) has the molecular formula C24H30FN3O6S and a molecular weight of 507.58 g/mol. Its IUPAC name is 1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID170717811
Molecular FormulaC24H30FN3O6S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC Name1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)(O)c1cc(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)oc1COC1CNC1
InChIInChI=1S/C24H30FN3O6S/c1-24(2,30)18-9-20(34-19(18)12-33-13-10-26-11-13)35(31,32)28-23(29)27-22-16-7-3-5-14(16)21(25)15-6-4-8-17(15)22/h9,13,26,30H,3-8,10-12H2,1-2H3,(H2,27,28,29)
InChIKeyYNTVABMCYKQZOE-UHFFFAOYSA-N
XLogP2.62
TPSA129.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Related Compounds

1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 134247768
1-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl)urea
CID 134258190
1,2,3,5,6,7-hexahydro-s-indacen-4-yl N-[5-cyclopropyl-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamate
CID 138571982
1-[5-chloro-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(3,5-dimethyl-4-pyridinyl)urea
CID 147589499
5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid
CID 170717755
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 146225622
1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea
CID 156857584
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
CID 166496178
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 161206615
methyl 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-1-propan-2-ylpyrazole-5-carboxylate
CID 170717791
1-[[(6S)-6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[(6R)-6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[(6R)-6-(ethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[(6S)-6-(ethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[(6R)-6-(ethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[(6S)-6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[(6R)-6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 163751081
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 135241463

Frequently Asked Questions

What is the IUPAC name of 1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 170717811) is 1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(C)(O)c1cc(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)oc1COC1CNC1.
What is the InChIKey of 1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is YNTVABMCYKQZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O6S/c1-24(2,30)18-9-20(34-19(18)12-33-13-10-26-11-13)35(31,32)28-23(29)27-22-16-7-3-5-14(16)21(25)15-6-4-8-17(15)22/h9,13,26,30H,3-8,10-12H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 507.58 g/mol, XLogP of 2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azetidin-3-yloxymethyl)-4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 170717811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).