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

C22H22F4N6OS — CID 59611781

IUPAC4,4,4-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
SMILESCc1cc(Nc2cc(N3CC(C)(F)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C22H22F4N6OS/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)
InChIKeyGWDMARPSWPRDIL-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.02
Rot. Bonds8

About 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

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 59611781) has the molecular formula C22H22F4N6OS and a molecular weight of 494.52 g/mol. Its IUPAC name is 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 Name4,4,4-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 CID59611781
Molecular FormulaC22H22F4N6OS
Molecular Weight494.52 g/mol
Exact Mass494.15
IUPAC Name4,4,4-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
SMILESCc1cc(Nc2cc(N3CC(C)(F)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C22H22F4N6OS/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)
InChIKeyGWDMARPSWPRDIL-UHFFFAOYSA-N
XLogP5.02
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 59611781) is 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 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 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 Cc1cc(Nc2cc(N3CC(C)(F)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of 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 GWDMARPSWPRDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6OS/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).
What are the key properties of 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?
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 494.52 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 59611781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).