tert-butyl 4-[5-[8-[3-ethyl-4-[[1-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]methylcarbamoyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-6-fluoro-2-pyridinyl]-3-methylpyrazole-1-carboxylate

C45H58FN10O5+ — CID 175855083

About tert-butyl 4-[5-[8-[3-ethyl-4-[[1-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]methylcarbamoyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-6-fluoro-2-pyridinyl]-3-methylpyrazole-1-carboxylate

tert-butyl 4-[5-[8-[3-ethyl-4-[[1-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]methylcarbamoyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-6-fluoro-2-pyridinyl]-3-methylpyrazole-1-carboxylate (PubChem CID 175855083) has the molecular formula C45H58FN10O5+ and a molecular weight of 838.02 g/mol. Its IUPAC name is tert-butyl 4-[5-[8-[3-ethyl-4-[[1-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]methylcarbamoyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-6-fluoro-2-pyridinyl]-3-methylpyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[8-[3-ethyl-4-[[1-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]methylcarbamoyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-6-fluoro-2-pyridinyl]-3-methylpyrazole-1-carboxylate
• PubChem CID: 175855083
• Molecular Formula: C45H58FN10O5+
• Molecular Weight: 838.02 g/mol
• Exact Mass: 837.46
• IUPAC Name: tert-butyl 4-[5-[8-[3-ethyl-4-[[1-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]methylcarbamoyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-6-fluoro-2-pyridinyl]-3-methylpyrazole-1-carboxylate
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(-c5cn(C(=O)OC(C)(C)C)nc5C)nc4F)cnc23)ccc1C(=O)NCC1CC[N+](C)(CC2CN(C(=O)OC(C)(C)C)C2)CC1
• InChI: InChI=1S/C45H57FN10O5/c1-10-31-21-32(11-12-33(31)41(57)49-22-29-15-19-56(9,20-16-29)27-30-24-53(25-30)42(58)60-44(3,4)5)50-39-40-48-23-37(54(40)18-17-47-39)34-13-14-36(51-38(34)46)35-26-55(52-28(35)2)43(59)61-45(6,7)8/h11-14,17-18,21,23,26,29-30H,10,15-16,19-20,22,24-25,27H2,1-9H3,(H-,47,49,50,57)/p+1
• InChIKey: PPAAMYARLWOTPE-UHFFFAOYSA-O
• XLogP: 7.64
• TPSA: 157.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.02
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[8-[3-ethyl-4-[[1-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]methylcarbamoyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-6-fluoro-2-pyridinyl]-3-methylpyrazole-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[8-[3-ethyl-4-[[1-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]methylcarbamoyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-6-fluoro-2-pyridinyl]-3-methylpyrazole-1-carboxylate (CID 175855083) is tert-butyl 4-[5-[8-[3-ethyl-4-[[1-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]methylcarbamoyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-6-fluoro-2-pyridinyl]-3-methylpyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[8-[3-ethyl-4-[[1-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]methylcarbamoyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-6-fluoro-2-pyridinyl]-3-methylpyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[8-[3-ethyl-4-[[1-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]methylcarbamoyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-6-fluoro-2-pyridinyl]-3-methylpyrazole-1-carboxylate is CCc1cc(Nc2nccn3c(-c4ccc(-c5cn(C(=O)OC(C)(C)C)nc5C)nc4F)cnc23)ccc1C(=O)NCC1CC[N+](C)(CC2CN(C(=O)OC(C)(C)C)C2)CC1.

What is the InChIKey of tert-butyl 4-[5-[8-[3-ethyl-4-[[1-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]methylcarbamoyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-6-fluoro-2-pyridinyl]-3-methylpyrazole-1-carboxylate?

The InChIKey is PPAAMYARLWOTPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H57FN10O5/c1-10-31-21-32(11-12-33(31)41(57)49-22-29-15-19-56(9,20-16-29)27-30-24-53(25-30)42(58)60-44(3,4)5)50-39-40-48-23-37(54(40)18-17-47-39)34-13-14-36(51-38(34)46)35-26-55(52-28(35)2)43(59)61-45(6,7)8/h11-14,17-18,21,23,26,29-30H,10,15-16,19-20,22,24-25,27H2,1-9H3,(H-,47,49,50,57)/p+1.

What are the key properties of tert-butyl 4-[5-[8-[3-ethyl-4-[[1-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]methylcarbamoyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-6-fluoro-2-pyridinyl]-3-methylpyrazole-1-carboxylate?

tert-butyl 4-[5-[8-[3-ethyl-4-[[1-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]methylcarbamoyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-6-fluoro-2-pyridinyl]-3-methylpyrazole-1-carboxylate has a molecular weight of 838.02 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[8-[3-ethyl-4-[[1-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]methylcarbamoyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-6-fluoro-2-pyridinyl]-3-methylpyrazole-1-carboxylate is sourced from PubChem (CID 175855083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).