1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea

C41H58F4N6O6S2 — CID 137404125

IUPAC1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)CC2Cc3cc4c(c(NC(=O)NS(=O)(=O)C5CCN(C(C)C)CC5)c3C2)CCC4)c1NC(=O)NS(=O)(=O)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C41H58F4N6O6S2/c1-24(2)34-21-30(42)22-35(38(34)47-40(53)49-58(54,55)31-9-13-50(14-10-31)23-41(43,44)45)26(5)17-27-18-29-20-28-7-6-8-33(28)37(36(29)19-27)46-39(52)48-59(56,57)32-11-15-51(16-12-32)25(3)4/h20-22,24-27,31-32H,6-19,23H2,1-5H3,(H2,46,48,52)(H2,47,49,53)
InChIKeyZRRJKGNKJIUGTR-UHFFFAOYSA-N
MW871.08 g/mol
LogP7.15
Rot. Bonds12

About 1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea

1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea (PubChem CID 137404125) has the molecular formula C41H58F4N6O6S2 and a molecular weight of 871.08 g/mol. Its IUPAC name is 1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea
PubChem CID137404125
Molecular FormulaC41H58F4N6O6S2
Molecular Weight871.08 g/mol
Exact Mass870.38
IUPAC Name1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)CC2Cc3cc4c(c(NC(=O)NS(=O)(=O)C5CCN(C(C)C)CC5)c3C2)CCC4)c1NC(=O)NS(=O)(=O)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C41H58F4N6O6S2/c1-24(2)34-21-30(42)22-35(38(34)47-40(53)49-58(54,55)31-9-13-50(14-10-31)23-41(43,44)45)26(5)17-27-18-29-20-28-7-6-8-33(28)37(36(29)19-27)46-39(52)48-59(56,57)32-11-15-51(16-12-32)25(3)4/h20-22,24-27,31-32H,6-19,23H2,1-5H3,(H2,46,48,52)(H2,47,49,53)
InChIKeyZRRJKGNKJIUGTR-UHFFFAOYSA-N
XLogP7.15
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.08
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea?
The IUPAC name of 1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea (CID 137404125) is 1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea is CC(C)c1cc(F)cc(C(C)CC2Cc3cc4c(c(NC(=O)NS(=O)(=O)C5CCN(C(C)C)CC5)c3C2)CCC4)c1NC(=O)NS(=O)(=O)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea?
The InChIKey is ZRRJKGNKJIUGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58F4N6O6S2/c1-24(2)34-21-30(42)22-35(38(34)47-40(53)49-58(54,55)31-9-13-50(14-10-31)23-41(43,44)45)26(5)17-27-18-29-20-28-7-6-8-33(28)37(36(29)19-27)46-39(52)48-59(56,57)32-11-15-51(16-12-32)25(3)4/h20-22,24-27,31-32H,6-19,23H2,1-5H3,(H2,46,48,52)(H2,47,49,53).
What are the key properties of 1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea?
1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea has a molecular weight of 871.08 g/mol, XLogP of 7.15, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-propan-2-yl-6-[1-[4-[(1-propan-2-ylpiperidin-4-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]phenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylurea is sourced from PubChem (CID 137404125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).