1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(7,7-difluoro-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)urea

C78H91F4N19O13S4 — CID 167537862

About 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(7,7-difluoro-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)urea

1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(7,7-difluoro-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)urea (PubChem CID 167537862) has the molecular formula C78H91F4N19O13S4 and a molecular weight of 1706.97 g/mol. Its IUPAC name is 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(7,7-difluoro-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)urea.

Molecular Properties

• Compound Name: 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(7,7-difluoro-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)urea
• PubChem CID: 167537862
• Molecular Formula: C78H91F4N19O13S4
• Molecular Weight: 1706.97 g/mol
• Exact Mass: 1705.59
• IUPAC Name: 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(7,7-difluoro-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)urea
• SMILES: CN1CCC(F)(F)n2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c21.CN1CCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1CNCC2.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCCC2(F)F
• InChI: InChI=1S/C20H23F2N5O3S.C20H25N5O3S.C19H20F2N4O4S.C19H23N5O3S/c1-26-9-8-20(21,22)27-18(26)16(11-23-27)31(29,30)25-19(28)24-17-14-6-2-4-12(14)10-13-5-3-7-15(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;20-19(21)7-8-29-17-15(10-22-25(17)19)30(27,28)24-18(26)23-16-13-5-1-3-11(13)9-12-4-2-6-14(12)16;25-19(23-28(26,27)17-11-21-24-8-7-20-10-16(17)24)22-18-14-5-1-3-12(14)9-13-4-2-6-15(13)18/h10-11H,2-9H2,1H3,(H2,24,25,28);10-11H,2-9,12H2,1H3,(H2,22,23,26);9-10H,1-8H2,(H2,23,24,26);9,11,20H,1-8,10H2,(H2,22,23,25)
• InChIKey: AUAZHTBRARQRMT-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 400.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1706.97
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(7,7-difluoro-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)urea?

The IUPAC name of 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(7,7-difluoro-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)urea (CID 167537862) is 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(7,7-difluoro-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)urea.

What is the SMILES notation for 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(7,7-difluoro-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)urea?

The canonical SMILES for 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(7,7-difluoro-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)urea is CN1CCC(F)(F)n2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c21.CN1CCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1CNCC2.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCCC2(F)F.

What is the InChIKey of 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(7,7-difluoro-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)urea?

The InChIKey is AUAZHTBRARQRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O3S.C20H25N5O3S.C19H20F2N4O4S.C19H23N5O3S/c1-26-9-8-20(21,22)27-18(26)16(11-23-27)31(29,30)25-19(28)24-17-14-6-2-4-12(14)10-13-5-3-7-15(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;20-19(21)7-8-29-17-15(10-22-25(17)19)30(27,28)24-18(26)23-16-13-5-1-3-11(13)9-12-4-2-6-14(12)16;25-19(23-28(26,27)17-11-21-24-8-7-20-10-16(17)24)22-18-14-5-1-3-12(14)9-13-4-2-6-15(13)18/h10-11H,2-9H2,1H3,(H2,24,25,28);10-11H,2-9,12H2,1H3,(H2,22,23,26);9-10H,1-8H2,(H2,23,24,26);9,11,20H,1-8,10H2,(H2,22,23,25).

What are the key properties of 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(7,7-difluoro-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)urea?

1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(7,7-difluoro-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)urea has a molecular weight of 1706.97 g/mol, XLogP of 8.75, 12 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(7,7-difluoro-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)urea is sourced from PubChem (CID 167537862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).