1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C18H20F2N4O3S — CID 152661512

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(CC(F)F)n1
InChIInChI=1S/C18H20F2N4O3S/c19-15(20)10-24-8-7-16(22-24)28(26,27)23-18(25)21-17-13-5-1-3-11(13)9-12-4-2-6-14(12)17/h7-9,15H,1-6,10H2,(H2,21,23,25)
InChIKeyZJQMUQYMLRKHRF-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.64
Rot. Bonds5

About 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 152661512) has the molecular formula C18H20F2N4O3S and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID152661512
Molecular FormulaC18H20F2N4O3S
Molecular Weight410.45 g/mol
Exact Mass410.12
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(CC(F)F)n1
InChIInChI=1S/C18H20F2N4O3S/c19-15(20)10-24-8-7-16(22-24)28(26,27)23-18(25)21-17-13-5-1-3-11(13)9-12-4-2-6-14(12)17/h7-9,15H,1-6,10H2,(H2,21,23,25)
InChIKeyZJQMUQYMLRKHRF-UHFFFAOYSA-N
XLogP2.64
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 152661512) is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(CC(F)F)n1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is ZJQMUQYMLRKHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3S/c19-15(20)10-24-8-7-16(22-24)28(26,27)23-18(25)21-17-13-5-1-3-11(13)9-12-4-2-6-14(12)17/h7-9,15H,1-6,10H2,(H2,21,23,25).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 410.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 152661512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).