[(1R,2R,3R)-3-[3-[[2-(2,2-difluoroethoxy)-8-[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-3-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-2-ium-2-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

C43H47F4N16O6+ — CID 169143667

About [(1R,2R,3R)-3-[3-[[2-(2,2-difluoroethoxy)-8-[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-3-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-2-ium-2-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1R,2R,3R)-3-[3-[[2-(2,2-difluoroethoxy)-8-[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-3-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-2-ium-2-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 169143667) has the molecular formula C43H47F4N16O6+ and a molecular weight of 959.95 g/mol. Its IUPAC name is [(1R,2R,3R)-3-[3-[[2-(2,2-difluoroethoxy)-8-[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-3-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-2-ium-2-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

• Compound Name: [(1R,2R,3R)-3-[3-[[2-(2,2-difluoroethoxy)-8-[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-3-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-2-ium-2-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
• PubChem CID: 169143667
• Molecular Formula: C43H47F4N16O6+
• Molecular Weight: 959.95 g/mol
• Exact Mass: 959.38
• IUPAC Name: [(1R,2R,3R)-3-[3-[[2-(2,2-difluoroethoxy)-8-[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-3-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-2-ium-2-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
• SMILES: Cn1cc(-c2cn3nccc3c(Nc3cc([C@H]4OC[C@@H](OC(=O)NC5(C)CC5)[C@H]4F)[nH][n+]3-c3cnc(Nc4cc([C@H]5CC[C@@H](OC(=O)NC6(C)CC6)[C@@H]5F)[nH]n4)n4cc(OCC(F)F)nc34)n2)cn1
• InChI: InChI=1S/C43H46F4N16O6/c1-42(7-8-42)55-40(64)68-28-5-4-22(34(28)46)23-12-31(58-57-23)52-39-48-15-27(38-54-33(18-61(38)39)66-20-30(44)45)63-32(53-37-26-6-11-49-62(26)17-25(51-37)21-14-50-60(3)16-21)13-24(59-63)36-35(47)29(19-67-36)69-41(65)56-43(2)9-10-43/h6,11-18,22,28-30,34-36H,4-5,7-10,19-20H2,1-3H3,(H5,48,49,51,52,53,54,55,56,57,58,59,64,65)/p+1/t22-,28-,29-,34-,35-,36-/m1/s1
• InChIKey: CCAMUVISSNMCBN-PMOWEKSKSA-O
• XLogP: 5.55
• TPSA: 245.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	959.95
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R)-3-[3-[[2-(2,2-difluoroethoxy)-8-[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-3-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-2-ium-2-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?

The IUPAC name of [(1R,2R,3R)-3-[3-[[2-(2,2-difluoroethoxy)-8-[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-3-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-2-ium-2-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 169143667) is [(1R,2R,3R)-3-[3-[[2-(2,2-difluoroethoxy)-8-[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-3-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-2-ium-2-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.

What is the SMILES notation for [(1R,2R,3R)-3-[3-[[2-(2,2-difluoroethoxy)-8-[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-3-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-2-ium-2-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?

The canonical SMILES for [(1R,2R,3R)-3-[3-[[2-(2,2-difluoroethoxy)-8-[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-3-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-2-ium-2-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is Cn1cc(-c2cn3nccc3c(Nc3cc([C@H]4OC[C@@H](OC(=O)NC5(C)CC5)[C@H]4F)[nH][n+]3-c3cnc(Nc4cc([C@H]5CC[C@@H](OC(=O)NC6(C)CC6)[C@@H]5F)[nH]n4)n4cc(OCC(F)F)nc34)n2)cn1.

What is the InChIKey of [(1R,2R,3R)-3-[3-[[2-(2,2-difluoroethoxy)-8-[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-3-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-2-ium-2-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?

The InChIKey is CCAMUVISSNMCBN-PMOWEKSKSA-O. The full InChI is InChI=1S/C43H46F4N16O6/c1-42(7-8-42)55-40(64)68-28-5-4-22(34(28)46)23-12-31(58-57-23)52-39-48-15-27(38-54-33(18-61(38)39)66-20-30(44)45)63-32(53-37-26-6-11-49-62(26)17-25(51-37)21-14-50-60(3)16-21)13-24(59-63)36-35(47)29(19-67-36)69-41(65)56-43(2)9-10-43/h6,11-18,22,28-30,34-36H,4-5,7-10,19-20H2,1-3H3,(H5,48,49,51,52,53,54,55,56,57,58,59,64,65)/p+1/t22-,28-,29-,34-,35-,36-/m1/s1.

What are the key properties of [(1R,2R,3R)-3-[3-[[2-(2,2-difluoroethoxy)-8-[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-3-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-2-ium-2-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?

[(1R,2R,3R)-3-[3-[[2-(2,2-difluoroethoxy)-8-[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-3-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-2-ium-2-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 959.95 g/mol, XLogP of 5.55, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R)-3-[3-[[2-(2,2-difluoroethoxy)-8-[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-3-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-2-ium-2-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 169143667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).