1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[7-(dimethylamino)-5,6,7,8-tetrahydroindolizin-1-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea

C85H105F2N17O13S4 — CID 157415447

About 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[7-(dimethylamino)-5,6,7,8-tetrahydroindolizin-1-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea

1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[7-(dimethylamino)-5,6,7,8-tetrahydroindolizin-1-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea (PubChem CID 157415447) has the molecular formula C85H105F2N17O13S4 and a molecular weight of 1739.14 g/mol. Its IUPAC name is 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[7-(dimethylamino)-5,6,7,8-tetrahydroindolizin-1-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea.

Molecular Properties

• Compound Name: 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[7-(dimethylamino)-5,6,7,8-tetrahydroindolizin-1-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea
• PubChem CID: 157415447
• Molecular Formula: C85H105F2N17O13S4
• Molecular Weight: 1739.14 g/mol
• Exact Mass: 1737.69
• IUPAC Name: 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[7-(dimethylamino)-5,6,7,8-tetrahydroindolizin-1-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea
• SMILES: CN(C)C1CCn2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2C1.CN(C)C1CCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2C1.CN1CCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn2c1OCCC2(F)F
• InChI: InChI=1S/C23H30N4O3S.C22H29N5O3S.C20H21F2N3O4S.C20H25N5O3S/c1-26(2)17-9-11-27-12-10-21(20(27)14-17)31(29,30)25-23(28)24-22-18-7-3-5-15(18)13-16-6-4-8-19(16)22;1-26(2)16-9-10-27-19(12-16)20(13-23-27)31(29,30)25-22(28)24-21-17-7-3-5-14(17)11-15-6-4-8-18(15)21;21-20(22)8-10-29-18-16(7-9-25(18)20)30(27,28)24-19(26)23-17-14-5-1-3-12(14)11-13-4-2-6-15(13)17;1-24-8-9-25-17(12-24)18(11-21-25)29(27,28)23-20(26)22-19-15-6-2-4-13(15)10-14-5-3-7-16(14)19/h10,12-13,17H,3-9,11,14H2,1-2H3,(H2,24,25,28);11,13,16H,3-10,12H2,1-2H3,(H2,24,25,28);7,9,11H,1-6,8,10H2,(H2,23,24,26);10-11H,2-9,12H2,1H3,(H2,22,23,26)
• InChIKey: BOUGGBHAZSDQPV-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 365.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1739.14
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[7-(dimethylamino)-5,6,7,8-tetrahydroindolizin-1-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea?

The IUPAC name of 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[7-(dimethylamino)-5,6,7,8-tetrahydroindolizin-1-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea (CID 157415447) is 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[7-(dimethylamino)-5,6,7,8-tetrahydroindolizin-1-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea.

What is the SMILES notation for 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[7-(dimethylamino)-5,6,7,8-tetrahydroindolizin-1-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea?

The canonical SMILES for 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[7-(dimethylamino)-5,6,7,8-tetrahydroindolizin-1-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea is CN(C)C1CCn2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2C1.CN(C)C1CCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2C1.CN1CCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn2c1OCCC2(F)F.

What is the InChIKey of 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[7-(dimethylamino)-5,6,7,8-tetrahydroindolizin-1-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea?

The InChIKey is BOUGGBHAZSDQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S.C22H29N5O3S.C20H21F2N3O4S.C20H25N5O3S/c1-26(2)17-9-11-27-12-10-21(20(27)14-17)31(29,30)25-23(28)24-22-18-7-3-5-15(18)13-16-6-4-8-19(16)22;1-26(2)16-9-10-27-19(12-16)20(13-23-27)31(29,30)25-22(28)24-21-17-7-3-5-14(17)11-15-6-4-8-18(15)21;21-20(22)8-10-29-18-16(7-9-25(18)20)30(27,28)24-19(26)23-17-14-5-1-3-12(14)11-13-4-2-6-15(13)17;1-24-8-9-25-17(12-24)18(11-21-25)29(27,28)23-20(26)22-19-15-6-2-4-13(15)10-14-5-3-7-16(14)19/h10,12-13,17H,3-9,11,14H2,1-2H3,(H2,24,25,28);11,13,16H,3-10,12H2,1-2H3,(H2,24,25,28);7,9,11H,1-6,8,10H2,(H2,23,24,26);10-11H,2-9,12H2,1H3,(H2,22,23,26).

What are the key properties of 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[7-(dimethylamino)-5,6,7,8-tetrahydroindolizin-1-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea?

1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[7-(dimethylamino)-5,6,7,8-tetrahydroindolizin-1-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea has a molecular weight of 1739.14 g/mol, XLogP of 10.22, 14 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[7-(dimethylamino)-5,6,7,8-tetrahydroindolizin-1-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea is sourced from PubChem (CID 157415447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).