methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one

C23H30F4N6OS — CID 160715733

About methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one

methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 160715733) has the molecular formula C23H30F4N6OS and a molecular weight of 514.59 g/mol. Its IUPAC name is methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

• Compound Name: methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• PubChem CID: 160715733
• Molecular Formula: C23H30F4N6OS
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.21
• IUPAC Name: methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• SMILES: C.Cc1cc(Nc2cc(N3CC(C)(F)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H]
• InChI: InChI=1S/C22H22F4N6OS.CH4.2H2/c1-13-7-18(31-30-13)27-17-9-19(32-11-21(2,23)12-32)29-20(28-17)34-16-5-3-14(4-6-16)8-15(33)10-22(24,25)26;;;/h3-7,9H,8,10-12H2,1-2H3,(H2,27,28,29,30,31);1H4;2*1H
• InChIKey: RSLHENCQPUVRMQ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The IUPAC name of methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 160715733) is methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

What is the SMILES notation for methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The canonical SMILES for methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is C.Cc1cc(Nc2cc(N3CC(C)(F)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].

What is the InChIKey of methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The InChIKey is RSLHENCQPUVRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6OS.CH4.2H2/c1-13-7-18(31-30-13)27-17-9-19(32-11-21(2,23)12-32)29-20(28-17)34-16-5-3-14(4-6-16)8-15(33)10-22(24,25)26;;;/h3-7,9H,8,10-12H2,1-2H3,(H2,27,28,29,30,31);1H4;2*1H.

What are the key properties of methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 514.59 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 160715733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).