1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-[3-[4-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

C₄₂H₄₈F₂N₈O₇S₂ — CID 170012594

About 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-[3-[4-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-[3-[4-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (PubChem CID 170012594) has the molecular formula C₄₂H₄₈F₂N₈O₇S₂ and a molecular weight of 879.02 g/mol. Its IUPAC name is 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-[3-[4-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

Molecular Properties

• Compound Name: 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-[3-[4-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
• PubChem CID: 170012594
• Molecular Formula: C₄₂H₄₈F₂N₈O₇S₂
• Molecular Weight: 879.02 g/mol
• Exact Mass: 878.31
• IUPAC Name: 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-[3-[4-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
• SMILES: CN(C)C1CCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5C3CCc5cc6c(c(NC(=O)NS(=O)(=O)c7ccn8c7OCCC8(F)F)c53)CCC6)CCC4)c2C1
• InChI: InChI=1S/C42H48F2N8O7S2/c1-50(2)26-13-17-52-33(21-26)35(22-45-52)61(57,58)49-40(53)46-37-27-7-4-6-24(27)20-32-29(11-12-31(32)37)30-10-9-25-19-23-5-3-8-28(23)38(36(25)30)47-41(54)48-60(55,56)34-14-16-51-39(34)59-18-15-42(51,43)44/h14,16,19-20,22,26,29-30H,3-13,15,17-18,21H2,1-2H3,(H2,46,49,53)(H2,47,48,54)
• InChIKey: WGBPHCXRUUKCJN-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 185.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.02
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[3-[4-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?

The IUPAC name of 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-[3-[4-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (CID 170012594) is 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-[3-[4-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

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

The canonical SMILES for 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-[3-[4-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is CN(C)C1CCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5C3CCc5cc6c(c(NC(=O)NS(=O)(=O)c7ccn8c7OCCC8(F)F)c53)CCC6)CCC4)c2C1.

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

The InChIKey is WGBPHCXRUUKCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F2N8O7S2/c1-50(2)26-13-17-52-33(21-26)35(22-45-52)61(57,58)49-40(53)46-37-27-7-4-6-24(27)20-32-29(11-12-31(32)37)30-10-9-25-19-23-5-3-8-28(23)38(36(25)30)47-41(54)48-60(55,56)34-14-16-51-39(34)59-18-15-42(51,43)44/h14,16,19-20,22,26,29-30H,3-13,15,17-18,21H2,1-2H3,(H2,46,49,53)(H2,47,48,54).

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

1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-[3-[4-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea has a molecular weight of 879.02 g/mol, XLogP of 5.65, 8 rotatable bonds, 4 hydrogen bond donors, and 11 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-[3-[4-[[5-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is sourced from PubChem (CID 170012594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170012594 — identifiers, structure, computed properties (public domain)

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