3-[4-[(1E)-1-(4,4-difluoropiperidin-1-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine

C47H49F3N16 — CID 145034971

About 3-[4-[(1E)-1-(4,4-difluoropiperidin-1-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine

3-[4-[(1E)-1-(4,4-difluoropiperidin-1-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine (PubChem CID 145034971) has the molecular formula C47H49F3N16 and a molecular weight of 895.02 g/mol. Its IUPAC name is 3-[4-[(1E)-1-(4,4-difluoropiperidin-1-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[(1E)-1-(4,4-difluoropiperidin-1-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine
• PubChem CID: 145034971
• Molecular Formula: C47H49F3N16
• Molecular Weight: 895.02 g/mol
• Exact Mass: 894.43
• IUPAC Name: 3-[4-[(1E)-1-(4,4-difluoropiperidin-1-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine
• SMILES: C=C/C=C(\c1nc(-c2n[nH]c3cnc(-c4cncc(F)c4)cc23)[nH]c1C)N1CCC(F)(F)CC1.CC.Cn1cc(-c2cc3c(-c4nc5nccc(N6CCCCC6)c5[nH]4)n[nH]c3cn2)cn1
• InChI: InChI=1S/C24H22F3N7.C21H21N9.C2H6/c1-3-4-20(34-7-5-24(26,27)6-8-34)21-14(2)30-23(31-21)22-17-10-18(29-13-19(17)32-33-22)15-9-16(25)12-28-11-15;1-29-12-13(10-24-29)15-9-14-16(11-23-15)27-28-18(14)21-25-19-17(5-6-22-20(19)26-21)30-7-3-2-4-8-30;1-2/h3-4,9-13H,1,5-8H2,2H3,(H,30,31)(H,32,33);5-6,9-12H,2-4,7-8H2,1H3,(H,27,28)(H,22,25,26);1-2H3/b20-4+
• InChIKey: MQRPIWYFMFRJSW-IYDKSQSNSA-N
• XLogP: 9.43
• TPSA: 190.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.02
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1E)-1-(4,4-difluoropiperidin-1-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine?

The IUPAC name of 3-[4-[(1E)-1-(4,4-difluoropiperidin-1-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine (CID 145034971) is 3-[4-[(1E)-1-(4,4-difluoropiperidin-1-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine.

What is the SMILES notation for 3-[4-[(1E)-1-(4,4-difluoropiperidin-1-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine?

The canonical SMILES for 3-[4-[(1E)-1-(4,4-difluoropiperidin-1-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine is C=C/C=C(\c1nc(-c2n[nH]c3cnc(-c4cncc(F)c4)cc23)[nH]c1C)N1CCC(F)(F)CC1.CC.Cn1cc(-c2cc3c(-c4nc5nccc(N6CCCCC6)c5[nH]4)n[nH]c3cn2)cn1.

What is the InChIKey of 3-[4-[(1E)-1-(4,4-difluoropiperidin-1-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine?

The InChIKey is MQRPIWYFMFRJSW-IYDKSQSNSA-N. The full InChI is InChI=1S/C24H22F3N7.C21H21N9.C2H6/c1-3-4-20(34-7-5-24(26,27)6-8-34)21-14(2)30-23(31-21)22-17-10-18(29-13-19(17)32-33-22)15-9-16(25)12-28-11-15;1-29-12-13(10-24-29)15-9-14-16(11-23-15)27-28-18(14)21-25-19-17(5-6-22-20(19)26-21)30-7-3-2-4-8-30;1-2/h3-4,9-13H,1,5-8H2,2H3,(H,30,31)(H,32,33);5-6,9-12H,2-4,7-8H2,1H3,(H,27,28)(H,22,25,26);1-2H3/b20-4+;;.

What are the key properties of 3-[4-[(1E)-1-(4,4-difluoropiperidin-1-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine?

3-[4-[(1E)-1-(4,4-difluoropiperidin-1-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine has a molecular weight of 895.02 g/mol, XLogP of 9.43, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1E)-1-(4,4-difluoropiperidin-1-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 145034971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).