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

C89H91ClF6N30O5 — CID 159549616

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

2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-[2-[1-(2,2-difluoroethyl)piperidin-2-yl]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 159549616) has the molecular formula C89H91ClF6N30O5 and a molecular weight of 1810.35 g/mol. Its IUPAC name is 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-[2-[1-(2,2-difluoroethyl)piperidin-2-yl]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-[2-[1-(2,2-difluoroethyl)piperidin-2-yl]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
• PubChem CID: 159549616
• Molecular Formula: C89H91ClF6N30O5
• Molecular Weight: 1810.35 g/mol
• Exact Mass: 1808.74
• IUPAC Name: 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-[2-[1-(2,2-difluoroethyl)piperidin-2-yl]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
• SMILES: Cc1cc2oc(Cc3ccccc3-n3cncn3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1.FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12)C1CCCCN1.FC(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12.c1ccc(-n2cnnn2)c(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
• InChI: InChI=1S/C24H26ClF2N7O.C23H19F2N7O2.C21H22F2N8O.C21H24N8O/c25-17-4-5-19(34-15-28-14-31-34)16(11-17)12-22-32-23-20(35-22)7-9-30-24(23)29-8-6-18-3-1-2-10-33(18)13-21(26)27;1-15-10-18-21(22(29-15)27-12-23(24,25)19-8-4-5-9-32(19)33)30-20(34-18)11-16-6-2-3-7-17(16)31-14-26-13-28-31;22-21(23,17-7-3-4-9-24-17)12-26-20-19-16(8-10-25-20)32-18(28-19)11-14-5-1-2-6-15(14)31-13-27-29-30-31;1-2-7-17(29-14-25-27-28-29)15(5-1)13-19-26-20-18(30-19)9-12-24-21(20)23-11-8-16-6-3-4-10-22-16/h4-5,7,9,11,14-15,18,21H,1-3,6,8,10,12-13H2,(H,29,30);2-10,13-14H,11-12H2,1H3,(H,27,29);1-2,5-6,8,10,13,17,24H,3-4,7,9,11-12H2,(H,25,26);1-2,5,7,9,12,14,16,22H,3-4,6,8,10-11,13H2,(H,23,24)
• InChIKey: MFFMOLZZPXYXFZ-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 406.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1810.35
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

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

The IUPAC name of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-[2-[1-(2,2-difluoroethyl)piperidin-2-yl]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 159549616) is 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-[2-[1-(2,2-difluoroethyl)piperidin-2-yl]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

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

The canonical SMILES for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-[2-[1-(2,2-difluoroethyl)piperidin-2-yl]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is Cc1cc2oc(Cc3ccccc3-n3cncn3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1.FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12)C1CCCCN1.FC(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12.c1ccc(-n2cnnn2)c(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1.

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

The InChIKey is MFFMOLZZPXYXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N7O.C23H19F2N7O2.C21H22F2N8O.C21H24N8O/c25-17-4-5-19(34-15-28-14-31-34)16(11-17)12-22-32-23-20(35-22)7-9-30-24(23)29-8-6-18-3-1-2-10-33(18)13-21(26)27;1-15-10-18-21(22(29-15)27-12-23(24,25)19-8-4-5-9-32(19)33)30-20(34-18)11-16-6-2-3-7-17(16)31-14-26-13-28-31;22-21(23,17-7-3-4-9-24-17)12-26-20-19-16(8-10-25-20)32-18(28-19)11-14-5-1-2-6-15(14)31-13-27-29-30-31;1-2-7-17(29-14-25-27-28-29)15(5-1)13-19-26-20-18(30-19)9-12-24-21(20)23-11-8-16-6-3-4-10-22-16/h4-5,7,9,11,14-15,18,21H,1-3,6,8,10,12-13H2,(H,29,30);2-10,13-14H,11-12H2,1H3,(H,27,29);1-2,5-6,8,10,13,17,24H,3-4,7,9,11-12H2,(H,25,26);1-2,5,7,9,12,14,16,22H,3-4,6,8,10-11,13H2,(H,23,24).

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

2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-[2-[1-(2,2-difluoroethyl)piperidin-2-yl]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 1810.35 g/mol, XLogP of 14.22, 30 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-[2-[1-(2,2-difluoroethyl)piperidin-2-yl]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine;N-(2-piperidin-2-ylethyl)-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 159549616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).