5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine

C40H41F2N9 — CID 67237004

About 5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine

5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine (PubChem CID 67237004) has the molecular formula C40H41F2N9 and a molecular weight of 685.83 g/mol. Its IUPAC name is 5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine.

Molecular Properties

• Compound Name: 5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine
• PubChem CID: 67237004
• Molecular Formula: C40H41F2N9
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.35
• IUPAC Name: 5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine
• SMILES: FC1(F)CCN(c2ccc(-n3c(-c4ccc(-c5cnc(C6CCCN6)[nH]5)cc4)ccc3-c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)cn2)CC1
• InChI: InChI=1S/C40H41F2N9/c41-40(42)17-21-50(22-18-40)37-16-13-30(23-45-37)51-35(28-9-5-26(6-10-28)33-24-46-38(48-33)31-3-1-19-43-31)14-15-36(51)29-11-7-27(8-12-29)34-25-47-39(49-34)32-4-2-20-44-32/h5-16,23-25,31-32,43-44H,1-4,17-22H2,(H,46,48)(H,47,49)
• InChIKey: CAKBWSGUAAFYCK-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 102.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine?

The IUPAC name of 5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine (CID 67237004) is 5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine.

What is the SMILES notation for 5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine?

The canonical SMILES for 5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine is FC1(F)CCN(c2ccc(-n3c(-c4ccc(-c5cnc(C6CCCN6)[nH]5)cc4)ccc3-c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)cn2)CC1.

What is the InChIKey of 5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine?

The InChIKey is CAKBWSGUAAFYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F2N9/c41-40(42)17-21-50(22-18-40)37-16-13-30(23-45-37)51-35(28-9-5-26(6-10-28)33-24-46-38(48-33)31-3-1-19-43-31)14-15-36(51)29-11-7-27(8-12-29)34-25-47-39(49-34)32-4-2-20-44-32/h5-16,23-25,31-32,43-44H,1-4,17-22H2,(H,46,48)(H,47,49).

What are the key properties of 5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine?

5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine has a molecular weight of 685.83 g/mol, XLogP of 8.07, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine is sourced from PubChem (CID 67237004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).