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

C27H20F3N7S — CID 136936200

About 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-thiophen-3-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-thiophen-3-yl-1H-imidazo[4,5-c]pyridine (PubChem CID 136936200) has the molecular formula C27H20F3N7S and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-thiophen-3-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-thiophen-3-yl-1H-imidazo[4,5-c]pyridine
• PubChem CID: 136936200
• Molecular Formula: C27H20F3N7S
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.15
• IUPAC Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine
• SMILES: Fc1cc2[nH]nc(-c3nc4c(-c5ccsc5)nccc4[nH]3)c2cc1-c1cncc(CN2CCC(F)(F)C2)c1
• InChI: InChI=1S/C27H20F3N7S/c28-20-9-22-19(8-18(20)17-7-15(10-31-11-17)12-37-5-3-27(29,30)14-37)24(36-35-22)26-33-21-1-4-32-23(25(21)34-26)16-2-6-38-13-16/h1-2,4,6-11,13H,3,5,12,14H2,(H,33,34)(H,35,36)
• InChIKey: OLMYEGAPYTWHED-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	6.27
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-thiophen-3-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-thiophen-3-yl-1H-imidazo[4,5-c]pyridine (CID 136936200) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-thiophen-3-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-thiophen-3-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-thiophen-3-yl-1H-imidazo[4,5-c]pyridine is Fc1cc2[nH]nc(-c3nc4c(-c5ccsc5)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-thiophen-3-yl-1H-imidazo[4,5-c]pyridine?

The InChIKey is OLMYEGAPYTWHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N7S/c28-20-9-22-19(8-18(20)17-7-15(10-31-11-17)12-37-5-3-27(29,30)14-37)24(36-35-22)26-33-21-1-4-32-23(25(21)34-26)16-2-6-38-13-16/h1-2,4,6-11,13H,3,5,12,14H2,(H,33,34)(H,35,36).

What are the key properties of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-thiophen-3-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-thiophen-3-yl-1H-imidazo[4,5-c]pyridine has a molecular weight of 531.57 g/mol, XLogP of 6.27, 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-thiophen-3-yl-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 136936200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).