2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[(3-chlorophenyl)methyl]-N-(2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine

C106H88Cl3F9N30O7 — CID 158476846

About 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[(3-chlorophenyl)methyl]-N-(2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine

2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[(3-chlorophenyl)methyl]-N-(2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine (PubChem CID 158476846) has the molecular formula C106H88Cl3F9N30O7 and a molecular weight of 2171.41 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[(3-chlorophenyl)methyl]-N-(2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[(3-chlorophenyl)methyl]-N-(2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine
• PubChem CID: 158476846
• Molecular Formula: C106H88Cl3F9N30O7
• Molecular Weight: 2171.41 g/mol
• Exact Mass: 2168.64
• IUPAC Name: 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[(3-chlorophenyl)methyl]-N-(2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine
• SMILES: Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1.Clc1cccc(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1.FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cnnn3)nc12)c1ccccn1.FC(c1nc2c(NCC(F)(F)c3ccccn3)nccc2o1)c1cc(Cl)ccc1-n1cncn1.[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12
• InChI: InChI=1S/C22H15ClF3N7O.C22H17F2N7O.C21H17ClF2N4O2.C21H16F2N8O2.C20H23ClN4O/c23-13-4-5-15(33-12-27-11-31-33)14(9-13)18(24)21-32-19-16(34-21)6-8-29-20(19)30-10-22(25,26)17-3-1-2-7-28-17;23-22(24,19-10-3-4-11-25-19)13-26-16-7-5-9-18-21(16)28-20(32-18)12-15-6-1-2-8-17(15)31-14-27-29-30-31;1-13-9-16-19(27-18(30-16)11-14-5-4-6-15(22)10-14)20(26-13)25-12-21(23,24)17-7-2-3-8-28(17)29;22-21(23,17-7-3-4-10-31(17)32)12-25-20-19-16(8-9-24-20)33-18(27-19)11-14-5-1-2-6-15(14)30-13-26-28-29-30;21-15-5-3-4-14(12-15)13-18-25-19-17(26-18)8-11-24-20(19)23-10-7-16-6-1-2-9-22-16/h1-9,11-12,18H,10H2,(H,29,30);1-11,14,26H,12-13H2;2-10H,11-12H2,1H3,(H,25,26);1-10,13H,11-12H2,(H,24,25);3-5,8,11-12,16,22H,1-2,6-7,9-10,13H2,(H,23,24)
• InChIKey: HHAVNCYWIPYCNK-UHFFFAOYSA-N
• XLogP: 20.76
• TPSA: 451.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 33
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2171.41
LogP ≤ 5	20.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[(3-chlorophenyl)methyl]-N-(2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine?

The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[(3-chlorophenyl)methyl]-N-(2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine (CID 158476846) is 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[(3-chlorophenyl)methyl]-N-(2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine.

What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[(3-chlorophenyl)methyl]-N-(2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine?

The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[(3-chlorophenyl)methyl]-N-(2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine is Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1.Clc1cccc(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1.FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cnnn3)nc12)c1ccccn1.FC(c1nc2c(NCC(F)(F)c3ccccn3)nccc2o1)c1cc(Cl)ccc1-n1cncn1.[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12.

What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[(3-chlorophenyl)methyl]-N-(2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine?

The InChIKey is HHAVNCYWIPYCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N7O.C22H17F2N7O.C21H17ClF2N4O2.C21H16F2N8O2.C20H23ClN4O/c23-13-4-5-15(33-12-27-11-31-33)14(9-13)18(24)21-32-19-16(34-21)6-8-29-20(19)30-10-22(25,26)17-3-1-2-7-28-17;23-22(24,19-10-3-4-11-25-19)13-26-16-7-5-9-18-21(16)28-20(32-18)12-15-6-1-2-8-17(15)31-14-27-29-30-31;1-13-9-16-19(27-18(30-16)11-14-5-4-6-15(22)10-14)20(26-13)25-12-21(23,24)17-7-2-3-8-28(17)29;22-21(23,17-7-3-4-10-31(17)32)12-25-20-19-16(8-9-24-20)33-18(27-19)11-14-5-1-2-6-15(14)30-13-26-28-29-30;21-15-5-3-4-14(12-15)13-18-25-19-17(26-18)8-11-24-20(19)23-10-7-16-6-1-2-9-22-16/h1-9,11-12,18H,10H2,(H,29,30);1-11,14,26H,12-13H2;2-10H,11-12H2,1H3,(H,25,26);1-10,13H,11-12H2,(H,24,25);3-5,8,11-12,16,22H,1-2,6-7,9-10,13H2,(H,23,24).

What are the key properties of 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[(3-chlorophenyl)methyl]-N-(2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine?

2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[(3-chlorophenyl)methyl]-N-(2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine has a molecular weight of 2171.41 g/mol, XLogP of 20.76, 33 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[(3-chlorophenyl)methyl]-N-(2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 158476846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).