3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide

C26H32F3N7O2 — CID 118139218

IUPAC3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
SMILESCC(C)n1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C26H32F3N7O2/c1-16(2)36-13-19(12-32-36)33-23-30-9-8-22(34-23)17-6-7-18(21(10-17)26(27,28)29)11-31-24(37)35-14-20(15-35)38-25(3,4)5/h6-10,12-13,16,20H,11,14-15H2,1-5H3,(H,31,37)(H,30,33,34)
InChIKeyCEYKCXRIPBMTRN-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.39
Rot. Bonds7

About 3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide

3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide (PubChem CID 118139218) has the molecular formula C26H32F3N7O2 and a molecular weight of 531.58 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
PubChem CID118139218
Molecular FormulaC26H32F3N7O2
Molecular Weight531.58 g/mol
Exact Mass531.26
IUPAC Name3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
SMILESCC(C)n1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C26H32F3N7O2/c1-16(2)36-13-19(12-32-36)33-23-30-9-8-22(34-23)17-6-7-18(21(10-17)26(27,28)29)11-31-24(37)35-14-20(15-35)38-25(3,4)5/h6-10,12-13,16,20H,11,14-15H2,1-5H3,(H,31,37)(H,30,33,34)
InChIKeyCEYKCXRIPBMTRN-UHFFFAOYSA-N
XLogP5.39
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide (CID 118139218) is 3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide is CC(C)n1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide?
The InChIKey is CEYKCXRIPBMTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O2/c1-16(2)36-13-19(12-32-36)33-23-30-9-8-22(34-23)17-6-7-18(21(10-17)26(27,28)29)11-31-24(37)35-14-20(15-35)38-25(3,4)5/h6-10,12-13,16,20H,11,14-15H2,1-5H3,(H,31,37)(H,30,33,34).
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide?
3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide is sourced from PubChem (CID 118139218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).