1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea

C38H57FN6O6S2 — CID 155224243

IUPAC1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea
SMILESCC(C)c1cc(F)cc(C(C)CC2CCc3c2cc2c(c3NC(=O)NS(=O)(=O)CCN3CCC3(C)C)CCC2)c1NC(=O)NS(=O)(=O)CCCN(C)C
InChIInChI=1S/C38H57FN6O6S2/c1-24(2)31-22-28(39)23-32(35(31)41-37(47)42-52(48,49)18-9-15-44(6)7)25(3)20-27-12-13-30-33(27)21-26-10-8-11-29(26)34(30)40-36(46)43-53(50,51)19-17-45-16-14-38(45,4)5/h21-25,27H,8-20H2,1-7H3,(H2,40,43,46)(H2,41,42,47)
InChIKeyHVXSMKFWLIRSLC-UHFFFAOYSA-N
MW777.04 g/mol
LogP6.00
Rot. Bonds15

About 1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea

1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea (PubChem CID 155224243) has the molecular formula C38H57FN6O6S2 and a molecular weight of 777.04 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea
PubChem CID155224243
Molecular FormulaC38H57FN6O6S2
Molecular Weight777.04 g/mol
Exact Mass776.38
IUPAC Name1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea
SMILESCC(C)c1cc(F)cc(C(C)CC2CCc3c2cc2c(c3NC(=O)NS(=O)(=O)CCN3CCC3(C)C)CCC2)c1NC(=O)NS(=O)(=O)CCCN(C)C
InChIInChI=1S/C38H57FN6O6S2/c1-24(2)31-22-28(39)23-32(35(31)41-37(47)42-52(48,49)18-9-15-44(6)7)25(3)20-27-12-13-30-33(27)21-26-10-8-11-29(26)34(30)40-36(46)43-53(50,51)19-17-45-16-14-38(45,4)5/h21-25,27H,8-20H2,1-7H3,(H2,40,43,46)(H2,41,42,47)
InChIKeyHVXSMKFWLIRSLC-UHFFFAOYSA-N
XLogP6.00
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.04
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea?
The IUPAC name of 1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea (CID 155224243) is 1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea?
The canonical SMILES for 1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea is CC(C)c1cc(F)cc(C(C)CC2CCc3c2cc2c(c3NC(=O)NS(=O)(=O)CCN3CCC3(C)C)CCC2)c1NC(=O)NS(=O)(=O)CCCN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea?
The InChIKey is HVXSMKFWLIRSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57FN6O6S2/c1-24(2)31-22-28(39)23-32(35(31)41-37(47)42-52(48,49)18-9-15-44(6)7)25(3)20-27-12-13-30-33(27)21-26-10-8-11-29(26)34(30)40-36(46)43-53(50,51)19-17-45-16-14-38(45,4)5/h21-25,27H,8-20H2,1-7H3,(H2,40,43,46)(H2,41,42,47).
What are the key properties of 1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea?
1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea has a molecular weight of 777.04 g/mol, XLogP of 6.00, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propylsulfonyl]-3-[2-[1-[4-[2-(2,2-dimethylazetidin-1-yl)ethylsulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]propan-2-yl]-4-fluoro-6-propan-2-ylphenyl]urea is sourced from PubChem (CID 155224243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).