1-[3-[1-(2,2-difluoropropyl)-3-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]-3-[1-(1,1-difluoropropyl)-3-[2-[1-(2,2,3,3,3-pentafluoropropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-3-yl]ethyl]-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridine

C48H50F9N9 — CID 168995070

About 1-[3-[1-(2,2-difluoropropyl)-3-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]-3-[1-(1,1-difluoropropyl)-3-[2-[1-(2,2,3,3,3-pentafluoropropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-3-yl]ethyl]-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridine

1-[3-[1-(2,2-difluoropropyl)-3-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]-3-[1-(1,1-difluoropropyl)-3-[2-[1-(2,2,3,3,3-pentafluoropropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-3-yl]ethyl]-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridine (PubChem CID 168995070) has the molecular formula C48H50F9N9 and a molecular weight of 923.97 g/mol. Its IUPAC name is 1-[3-[1-(2,2-difluoropropyl)-3-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]-3-[1-(1,1-difluoropropyl)-3-[2-[1-(2,2,3,3,3-pentafluoropropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-3-yl]ethyl]-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-[3-[1-(2,2-difluoropropyl)-3-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]-3-[1-(1,1-difluoropropyl)-3-[2-[1-(2,2,3,3,3-pentafluoropropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-3-yl]ethyl]-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridine
• PubChem CID: 168995070
• Molecular Formula: C48H50F9N9
• Molecular Weight: 923.97 g/mol
• Exact Mass: 923.40
• IUPAC Name: 1-[3-[1-(2,2-difluoropropyl)-3-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]-3-[1-(1,1-difluoropropyl)-3-[2-[1-(2,2,3,3,3-pentafluoropropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-3-yl]ethyl]-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridine
• SMILES: CCC(F)(F)N1CC(c2cn(-n3cc(C4=CC(C)CN(CC(C)(F)F)C4)c4cccnc43)c3ncccc23)=CC(CCC2C=C(c3c[nH]c4ncccc34)CN(CC(F)(F)C(F)(F)F)C2)C1
• InChI: InChI=1S/C48H50F9N9/c1-4-47(53,54)64-22-32(12-11-31-17-34(39-19-61-42-36(39)8-5-13-58-42)24-63(21-31)29-46(51,52)48(55,56)57)18-35(25-64)41-27-66(44-38(41)10-7-15-60-44)65-26-40(37-9-6-14-59-43(37)65)33-16-30(2)20-62(23-33)28-45(3,49)50/h5-10,13-19,26-27,30-32H,4,11-12,20-25,28-29H2,1-3H3,(H,58,61)
• InChIKey: OOEHULYNQSRYEX-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 74.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.97
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2,2-difluoropropyl)-3-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]-3-[1-(1,1-difluoropropyl)-3-[2-[1-(2,2,3,3,3-pentafluoropropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-3-yl]ethyl]-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-[3-[1-(2,2-difluoropropyl)-3-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]-3-[1-(1,1-difluoropropyl)-3-[2-[1-(2,2,3,3,3-pentafluoropropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-3-yl]ethyl]-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridine (CID 168995070) is 1-[3-[1-(2,2-difluoropropyl)-3-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]-3-[1-(1,1-difluoropropyl)-3-[2-[1-(2,2,3,3,3-pentafluoropropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-3-yl]ethyl]-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-[3-[1-(2,2-difluoropropyl)-3-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]-3-[1-(1,1-difluoropropyl)-3-[2-[1-(2,2,3,3,3-pentafluoropropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-3-yl]ethyl]-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-[3-[1-(2,2-difluoropropyl)-3-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]-3-[1-(1,1-difluoropropyl)-3-[2-[1-(2,2,3,3,3-pentafluoropropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-3-yl]ethyl]-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridine is CCC(F)(F)N1CC(c2cn(-n3cc(C4=CC(C)CN(CC(C)(F)F)C4)c4cccnc43)c3ncccc23)=CC(CCC2C=C(c3c[nH]c4ncccc34)CN(CC(F)(F)C(F)(F)F)C2)C1.

What is the InChIKey of 1-[3-[1-(2,2-difluoropropyl)-3-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]-3-[1-(1,1-difluoropropyl)-3-[2-[1-(2,2,3,3,3-pentafluoropropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-3-yl]ethyl]-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridine?

The InChIKey is OOEHULYNQSRYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50F9N9/c1-4-47(53,54)64-22-32(12-11-31-17-34(39-19-61-42-36(39)8-5-13-58-42)24-63(21-31)29-46(51,52)48(55,56)57)18-35(25-64)41-27-66(44-38(41)10-7-15-60-44)65-26-40(37-9-6-14-59-43(37)65)33-16-30(2)20-62(23-33)28-45(3,49)50/h5-10,13-19,26-27,30-32H,4,11-12,20-25,28-29H2,1-3H3,(H,58,61).

What are the key properties of 1-[3-[1-(2,2-difluoropropyl)-3-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]-3-[1-(1,1-difluoropropyl)-3-[2-[1-(2,2,3,3,3-pentafluoropropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-3-yl]ethyl]-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridine?

1-[3-[1-(2,2-difluoropropyl)-3-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]-3-[1-(1,1-difluoropropyl)-3-[2-[1-(2,2,3,3,3-pentafluoropropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-3-yl]ethyl]-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 923.97 g/mol, XLogP of 10.88, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-(2,2-difluoropropyl)-3-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridin-1-yl]-3-[1-(1,1-difluoropropyl)-3-[2-[1-(2,2,3,3,3-pentafluoropropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-3-yl]ethyl]-3,6-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 168995070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).