5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

C56H59N13S2 — CID 145035592

About 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145035592) has the molecular formula C56H59N13S2 and a molecular weight of 978.31 g/mol. Its IUPAC name is 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 145035592
• Molecular Formula: C56H59N13S2
• Molecular Weight: 978.31 g/mol
• Exact Mass: 977.45
• IUPAC Name: 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
• SMILES: C=C/C=C(/c1ccc(C)s1)c1nc(-c2n[nH]c3cnc(-c4cncc(CC5CCCCC5)c4)cc23)[nH]c1C.C=C/C=C(/c1ccc(C)s1)c1nc(-c2n[nH]c3cnc(-c4cnn(C)c4)cc23)[nH]c1C.CC
• InChI: InChI=1S/C31H32N6S.C23H21N7S.C2H6/c1-4-8-24(28-12-11-19(2)38-28)29-20(3)34-31(35-29)30-25-15-26(33-18-27(25)36-37-30)23-14-22(16-32-17-23)13-21-9-6-5-7-10-21;1-5-6-16(20-8-7-13(2)31-20)21-14(3)26-23(27-21)22-17-9-18(15-10-25-30(4)12-15)24-11-19(17)28-29-22;1-2/h4,8,11-12,14-18,21H,1,5-7,9-10,13H2,2-3H3,(H,34,35)(H,36,37);5-12H,1H2,2-4H3,(H,26,27)(H,28,29);1-2H3/b24-8-;16-6-
• InChIKey: WFDXXEITSQEYOB-GAGVPTROSA-N
• XLogP: 13.90
• TPSA: 171.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.31
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (CID 145035592) is 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is C=C/C=C(/c1ccc(C)s1)c1nc(-c2n[nH]c3cnc(-c4cncc(CC5CCCCC5)c4)cc23)[nH]c1C.C=C/C=C(/c1ccc(C)s1)c1nc(-c2n[nH]c3cnc(-c4cnn(C)c4)cc23)[nH]c1C.CC.

What is the InChIKey of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is WFDXXEITSQEYOB-GAGVPTROSA-N. The full InChI is InChI=1S/C31H32N6S.C23H21N7S.C2H6/c1-4-8-24(28-12-11-19(2)38-28)29-20(3)34-31(35-29)30-25-15-26(33-18-27(25)36-37-30)23-14-22(16-32-17-23)13-21-9-6-5-7-10-21;1-5-6-16(20-8-7-13(2)31-20)21-14(3)26-23(27-21)22-17-9-18(15-10-25-30(4)12-15)24-11-19(17)28-29-22;1-2/h4,8,11-12,14-18,21H,1,5-7,9-10,13H2,2-3H3,(H,34,35)(H,36,37);5-12H,1H2,2-4H3,(H,26,27)(H,28,29);1-2H3/b24-8-;16-6-;.

What are the key properties of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?

5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 978.31 g/mol, XLogP of 13.90, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145035592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).