2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine

C31H33F2N7 — CID 158499846

About 2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine

2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine (PubChem CID 158499846) has the molecular formula C31H33F2N7 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine
• PubChem CID: 158499846
• Molecular Formula: C31H33F2N7
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.28
• IUPAC Name: 2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine
• SMILES: Cc1cc(CN2CCC(F)(F)C2)cc(-c2ccc3c(c2)c(-c2nc4c(N5CCCCC5)cncc4[nH]2)nn3C)c1
• InChI: InChI=1S/C31H33F2N7/c1-20-12-21(18-39-11-8-31(32,33)19-39)14-23(13-20)22-6-7-26-24(15-22)28(37-38(26)2)30-35-25-16-34-17-27(29(25)36-30)40-9-4-3-5-10-40/h6-7,12-17H,3-5,8-11,18-19H2,1-2H3,(H,35,36)
• InChIKey: HJTHNRNOJFBWMU-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 65.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine?

The IUPAC name of 2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine (CID 158499846) is 2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine?

The canonical SMILES for 2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine is Cc1cc(CN2CCC(F)(F)C2)cc(-c2ccc3c(c2)c(-c2nc4c(N5CCCCC5)cncc4[nH]2)nn3C)c1.

What is the InChIKey of 2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine?

The InChIKey is HJTHNRNOJFBWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N7/c1-20-12-21(18-39-11-8-31(32,33)19-39)14-23(13-20)22-6-7-26-24(15-22)28(37-38(26)2)30-35-25-16-34-17-27(29(25)36-30)40-9-4-3-5-10-40/h6-7,12-17H,3-5,8-11,18-19H2,1-2H3,(H,35,36).

What are the key properties of 2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine?

2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine has a molecular weight of 541.65 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 158499846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).