5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine

C30H27F2N7 — CID 145249765

About 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine

5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine (PubChem CID 145249765) has the molecular formula C30H27F2N7 and a molecular weight of 523.59 g/mol. Its IUPAC name is 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 145249765
• Molecular Formula: C30H27F2N7
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.23
• IUPAC Name: 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5ccncc5)cccc4[nH]3)c2n1)CN1CCC(F)(F)C1
• InChI: InChI=1S/C30H27F2N7/c1-3-19(17-39-15-12-30(31,32)18-39)16-20(4-2)23-8-9-25-27(34-23)28(38-37-25)29-35-24-7-5-6-22(26(24)36-29)21-10-13-33-14-11-21/h3-11,13-14,16H,1,12,15,17-18H2,2H3,(H,35,36)(H,37,38)/b19-16+,20-4+
• InChIKey: DYXWOANTNHFKHY-GEGWCMDGSA-N
• XLogP: 6.42
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine (CID 145249765) is 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5ccncc5)cccc4[nH]3)c2n1)CN1CCC(F)(F)C1.

What is the InChIKey of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is DYXWOANTNHFKHY-GEGWCMDGSA-N. The full InChI is InChI=1S/C30H27F2N7/c1-3-19(17-39-15-12-30(31,32)18-39)16-20(4-2)23-8-9-25-27(34-23)28(38-37-25)29-35-24-7-5-6-22(26(24)36-29)21-10-13-33-14-11-21/h3-11,13-14,16H,1,12,15,17-18H2,2H3,(H,35,36)(H,37,38)/b19-16+,20-4+.

What are the key properties of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine?

5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 523.59 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 145249765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).