2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine

C28H27F3N8 — CID 136936111

About 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine (PubChem CID 136936111) has the molecular formula C28H27F3N8 and a molecular weight of 532.57 g/mol. Its IUPAC name is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine
• PubChem CID: 136936111
• Molecular Formula: C28H27F3N8
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.23
• IUPAC Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine
• SMILES: Fc1cc2[nH]nc(-c3nc4c(N5CCCCC5)nccc4[nH]3)c2cc1-c1cncc(CN2CCC(F)(F)C2)c1
• InChI: InChI=1S/C28H27F3N8/c29-21-12-23-20(11-19(21)18-10-17(13-32-14-18)15-38-9-5-28(30,31)16-38)24(37-36-23)26-34-22-4-6-33-27(25(22)35-26)39-7-2-1-3-8-39/h4,6,10-14H,1-3,5,7-9,15-16H2,(H,34,35)(H,36,37)
• InChIKey: GHSRYOIILFGLOX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine?

The IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine (CID 136936111) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine?

The canonical SMILES for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine is Fc1cc2[nH]nc(-c3nc4c(N5CCCCC5)nccc4[nH]3)c2cc1-c1cncc(CN2CCC(F)(F)C2)c1.

What is the InChIKey of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine?

The InChIKey is GHSRYOIILFGLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8/c29-21-12-23-20(11-19(21)18-10-17(13-32-14-18)15-38-9-5-28(30,31)16-38)24(37-36-23)26-34-22-4-6-33-27(25(22)35-26)39-7-2-1-3-8-39/h4,6,10-14H,1-3,5,7-9,15-16H2,(H,34,35)(H,36,37).

What are the key properties of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine?

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine has a molecular weight of 532.57 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 136936111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).