N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-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-(2,2-difluoro-2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;bis(2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine);2-[2-[2-[[2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-yl]amino]ethyl]piperidin-1-yl]acetic acid

C119H108Cl5F8N35O7 — CID 159985232

About N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-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-(2,2-difluoro-2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;bis(2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine);2-[2-[2-[[2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-yl]amino]ethyl]piperidin-1-yl]acetic acid

N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-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-(2,2-difluoro-2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;bis(2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine);2-[2-[2-[[2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-yl]amino]ethyl]piperidin-1-yl]acetic acid (PubChem CID 159985232) has the molecular formula C119H108Cl5F8N35O7 and a molecular weight of 2469.66 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-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-(2,2-difluoro-2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;bis(2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine);2-[2-[2-[[2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-yl]amino]ethyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-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-(2,2-difluoro-2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;bis(2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine);2-[2-[2-[[2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-yl]amino]ethyl]piperidin-1-yl]acetic acid
• PubChem CID: 159985232
• Molecular Formula: C119H108Cl5F8N35O7
• Molecular Weight: 2469.66 g/mol
• Exact Mass: 2465.75
• IUPAC Name: N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-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-(2,2-difluoro-2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;bis(2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine);2-[2-[2-[[2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-yl]amino]ethyl]piperidin-1-yl]acetic acid
• SMILES: FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1.FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1Cc1ccccc1.FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1.FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1.O=C(O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
• InChI: InChI=1S/C29H28ClF2N7O.C24H26ClN7O3.C22H22ClF2N7O.2C22H16ClF2N7O/c30-22-9-10-23(39-19-33-18-36-39)21(14-22)15-26-37-27-24(40-26)11-12-34-28(27)35-17-29(31,32)25-8-4-5-13-38(25)16-20-6-2-1-3-7-20;25-17-4-5-19(32-15-26-14-29-32)16(11-17)12-21-30-23-20(35-21)7-9-28-24(23)27-8-6-18-3-1-2-10-31(18)13-22(33)34;3*23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h1-3,6-7,9-12,14,18-19,25H,4-5,8,13,15-17H2,(H,34,35);4-5,7,9,11,14-15,18H,1-3,6,8,10,12-13H2,(H,27,28)(H,33,34);4-6,8-9,12-13,18,27H,1-3,7,10-11H2,(H,28,29);2*1-9,12-13H,10-11H2,(H,28,29)
• InChIKey: OGGCDEOTSJICLD-UHFFFAOYSA-N
• XLogP: 23.47
• TPSA: 489.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 39
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2469.66
LogP ≤ 5	23.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-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-(2,2-difluoro-2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;bis(2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine);2-[2-[2-[[2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-yl]amino]ethyl]piperidin-1-yl]acetic acid?

The IUPAC name of N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-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-(2,2-difluoro-2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;bis(2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine);2-[2-[2-[[2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-yl]amino]ethyl]piperidin-1-yl]acetic acid (CID 159985232) is N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-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-(2,2-difluoro-2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;bis(2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine);2-[2-[2-[[2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-yl]amino]ethyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-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-(2,2-difluoro-2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;bis(2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine);2-[2-[2-[[2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-yl]amino]ethyl]piperidin-1-yl]acetic acid?

The canonical SMILES for N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-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-(2,2-difluoro-2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;bis(2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine);2-[2-[2-[[2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-yl]amino]ethyl]piperidin-1-yl]acetic acid is FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1.FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1Cc1ccccc1.FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1.FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1.O=C(O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12.

What is the InChIKey of N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-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-(2,2-difluoro-2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;bis(2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine);2-[2-[2-[[2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-yl]amino]ethyl]piperidin-1-yl]acetic acid?

The InChIKey is OGGCDEOTSJICLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N7O.C24H26ClN7O3.C22H22ClF2N7O.2C22H16ClF2N7O/c30-22-9-10-23(39-19-33-18-36-39)21(14-22)15-26-37-27-24(40-26)11-12-34-28(27)35-17-29(31,32)25-8-4-5-13-38(25)16-20-6-2-1-3-7-20;25-17-4-5-19(32-15-26-14-29-32)16(11-17)12-21-30-23-20(35-21)7-9-28-24(23)27-8-6-18-3-1-2-10-31(18)13-22(33)34;3*23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h1-3,6-7,9-12,14,18-19,25H,4-5,8,13,15-17H2,(H,34,35);4-5,7,9,11,14-15,18H,1-3,6,8,10,12-13H2,(H,27,28)(H,33,34);4-6,8-9,12-13,18,27H,1-3,7,10-11H2,(H,28,29);2*1-9,12-13H,10-11H2,(H,28,29).

What are the key properties of N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-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-(2,2-difluoro-2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;bis(2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine);2-[2-[2-[[2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-yl]amino]ethyl]piperidin-1-yl]acetic acid?

N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-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-(2,2-difluoro-2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;bis(2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine);2-[2-[2-[[2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-yl]amino]ethyl]piperidin-1-yl]acetic acid has a molecular weight of 2469.66 g/mol, XLogP of 23.47, 39 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-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-(2,2-difluoro-2-piperidin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine;bis(2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine);2-[2-[2-[[2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-yl]amino]ethyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 159985232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).