3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile

C23H22F3N7OS — CID 59611739

IUPAC3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile
SMILESCc1cc(Nc2cc(N3CC(C)(C#N)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C23H22F3N7OS/c1-14-7-19(32-31-14)28-18-9-20(33-12-22(2,11-27)13-33)30-21(29-18)35-17-5-3-15(4-6-17)8-16(34)10-23(24,25)26/h3-7,9H,8,10,12-13H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyPSPZDQBDMNRHCD-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.82
Rot. Bonds8

About 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile

3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile (PubChem CID 59611739) has the molecular formula C23H22F3N7OS and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile
PubChem CID59611739
Molecular FormulaC23H22F3N7OS
Molecular Weight501.54 g/mol
Exact Mass501.16
IUPAC Name3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile
SMILESCc1cc(Nc2cc(N3CC(C)(C#N)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C23H22F3N7OS/c1-14-7-19(32-31-14)28-18-9-20(33-12-22(2,11-27)13-33)30-21(29-18)35-17-5-3-15(4-6-17)8-16(34)10-23(24,25)26/h3-7,9H,8,10,12-13H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyPSPZDQBDMNRHCD-UHFFFAOYSA-N
XLogP4.82
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile?
The IUPAC name of 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile (CID 59611739) is 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile.
What is the SMILES notation for 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile?
The canonical SMILES for 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile is Cc1cc(Nc2cc(N3CC(C)(C#N)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile?
The InChIKey is PSPZDQBDMNRHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7OS/c1-14-7-19(32-31-14)28-18-9-20(33-12-22(2,11-27)13-33)30-21(29-18)35-17-5-3-15(4-6-17)8-16(34)10-23(24,25)26/h3-7,9H,8,10,12-13H2,1-2H3,(H2,28,29,30,31,32).
What are the key properties of 3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile?
3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile has a molecular weight of 501.54 g/mol, XLogP of 4.82, 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-(4,4,4-trifluoro-2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile is sourced from PubChem (CID 59611739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).