6-[3-(difluoromethyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile

C23H21F2N5O3 — CID 139388202

About 6-[3-(difluoromethyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile

6-[3-(difluoromethyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 139388202) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is 6-[3-(difluoromethyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-(difluoromethyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
• PubChem CID: 139388202
• Molecular Formula: C23H21F2N5O3
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.16
• IUPAC Name: 6-[3-(difluoromethyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
• SMILES: Cc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)c(C(F)F)n2)ncc1C#N
• InChI: InChI=1S/C23H21F2N5O3/c1-12-5-20(28-8-14(12)6-26)30-10-15(21(29-30)22(24)25)7-27-9-19(31)16-3-4-17-18(13(16)2)11-33-23(17)32/h3-5,8,10,19,22,27,31H,7,9,11H2,1-2H3/t19-/m0/s1
• InChIKey: AKLSFEFCBKOPIX-IBGZPJMESA-N
• XLogP: 3.19
• TPSA: 113.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

The IUPAC name of 6-[3-(difluoromethyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (CID 139388202) is 6-[3-(difluoromethyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 6-[3-(difluoromethyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

The canonical SMILES for 6-[3-(difluoromethyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)c(C(F)F)n2)ncc1C#N.

What is the InChIKey of 6-[3-(difluoromethyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

The InChIKey is AKLSFEFCBKOPIX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-12-5-20(28-8-14(12)6-26)30-10-15(21(29-30)22(24)25)7-27-9-19(31)16-3-4-17-18(13(16)2)11-33-23(17)32/h3-5,8,10,19,22,27,31H,7,9,11H2,1-2H3/t19-/m0/s1.

What are the key properties of 6-[3-(difluoromethyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

6-[3-(difluoromethyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 453.45 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(difluoromethyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 139388202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).