4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C32H28F2N6O3 — CID 172610119

About 4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 172610119) has the molecular formula C32H28F2N6O3 and a molecular weight of 582.61 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 172610119
• Molecular Formula: C32H28F2N6O3
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.22
• IUPAC Name: 4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: Cc1cc(CN2CCO[C@H](C)C2)cc2c(=O)c(-c3cc(-c4ccc(C#N)cc4-c4nncn4C)cc(C(F)F)n3)coc12
• InChI: InChI=1S/C32H28F2N6O3/c1-18-8-21(15-40-6-7-42-19(2)14-40)10-25-29(41)26(16-43-30(18)25)27-11-22(12-28(37-27)31(33)34)23-5-4-20(13-35)9-24(23)32-38-36-17-39(32)3/h4-5,8-12,16-17,19,31H,6-7,14-15H2,1-3H3/t19-/m1/s1
• InChIKey: AOIAUHPNTIPYCX-LJQANCHMSA-N
• XLogP: 5.66
• TPSA: 110.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 172610119) is 4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cc1cc(CN2CCO[C@H](C)C2)cc2c(=O)c(-c3cc(-c4ccc(C#N)cc4-c4nncn4C)cc(C(F)F)n3)coc12.

What is the InChIKey of 4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is AOIAUHPNTIPYCX-LJQANCHMSA-N. The full InChI is InChI=1S/C32H28F2N6O3/c1-18-8-21(15-40-6-7-42-19(2)14-40)10-25-29(41)26(16-43-30(18)25)27-11-22(12-28(37-27)31(33)34)23-5-4-20(13-35)9-24(23)32-38-36-17-39(32)3/h4-5,8-12,16-17,19,31H,6-7,14-15H2,1-3H3/t19-/m1/s1.

What are the key properties of 4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 582.61 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(difluoromethyl)-6-[8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 172610119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).