3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen

C28H28F3N7OS — CID 161248349

About 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen

3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen (PubChem CID 161248349) has the molecular formula C28H28F3N7OS and a molecular weight of 567.64 g/mol. Its IUPAC name is 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen
• PubChem CID: 161248349
• Molecular Formula: C28H28F3N7OS
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.20
• IUPAC Name: 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen
• SMILES: Cc1cc(Nc2cc(N3CC(C)(C#N)C3)nc(Sc3ccc(CC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H]
• InChI: InChI=1S/C28H24F3N7OS.2H2/c1-17-11-24(37-36-17)33-23-13-25(38-15-27(2,14-32)16-38)35-26(34-23)40-19-9-7-18(8-10-19)12-22(39)20-5-3-4-6-21(20)28(29,30)31;;/h3-11,13H,12,15-16H2,1-2H3,(H2,33,34,35,36,37);2*1H
• InChIKey: VAXZEUTVFUVMJC-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 110.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen?

The IUPAC name of 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen (CID 161248349) is 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen.

What is the SMILES notation for 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen?

The canonical SMILES for 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen is Cc1cc(Nc2cc(N3CC(C)(C#N)C3)nc(Sc3ccc(CC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].

What is the InChIKey of 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen?

The InChIKey is VAXZEUTVFUVMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7OS.2H2/c1-17-11-24(37-36-17)33-23-13-25(38-15-27(2,14-32)16-38)35-26(34-23)40-19-9-7-18(8-10-19)12-22(39)20-5-3-4-6-21(20)28(29,30)31;;/h3-11,13H,12,15-16H2,1-2H3,(H2,33,34,35,36,37);2*1H.

What are the key properties of 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen?

3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen has a molecular weight of 567.64 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen is sourced from PubChem (CID 161248349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).