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

C28H25F2N7S — CID 145245017

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

2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine (PubChem CID 145245017) has the molecular formula C28H25F2N7S and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine
• PubChem CID: 145245017
• Molecular Formula: C28H25F2N7S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cccs5)nccc4[nH]3)c2n1)CN1CCC(F)(F)C1
• InChI: InChI=1S/C28H25F2N7S/c1-3-17(15-37-12-10-28(29,30)16-37)14-18(4-2)19-7-8-21-24(32-19)26(36-35-21)27-33-20-9-11-31-25(23(20)34-27)22-6-5-13-38-22/h3-9,11,13-14H,1,10,12,15-16H2,2H3,(H,33,34)(H,35,36)/b17-14+,18-4+
• InChIKey: NDNUTBLXCXJORE-ROHWBCOBSA-N
• XLogP: 6.48
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine (CID 145245017) is 2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine.

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

The canonical SMILES for 2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cccs5)nccc4[nH]3)c2n1)CN1CCC(F)(F)C1.

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

The InChIKey is NDNUTBLXCXJORE-ROHWBCOBSA-N. The full InChI is InChI=1S/C28H25F2N7S/c1-3-17(15-37-12-10-28(29,30)16-37)14-18(4-2)19-7-8-21-24(32-19)26(36-35-21)27-33-20-9-11-31-25(23(20)34-27)22-6-5-13-38-22/h3-9,11,13-14H,1,10,12,15-16H2,2H3,(H,33,34)(H,35,36)/b17-14+,18-4+.

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

2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine has a molecular weight of 529.62 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 145245017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).