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

C24H28F3N7O2 — CID 118139430

IUPAC3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C24H28F3N7O2/c1-23(2,3)36-18-13-34(14-18)22(35)29-10-16-6-5-15(9-19(16)24(25,26)27)20-7-8-28-21(32-20)31-17-11-30-33(4)12-17/h5-9,11-12,18H,10,13-14H2,1-4H3,(H,29,35)(H,28,31,32)
InChIKeySDCJAMHLLPHKKO-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.35
Rot. Bonds6

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

3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide (PubChem CID 118139430) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
PubChem CID118139430
Molecular FormulaC24H28F3N7O2
Molecular Weight503.53 g/mol
Exact Mass503.23
IUPAC Name3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C24H28F3N7O2/c1-23(2,3)36-18-13-34(14-18)22(35)29-10-16-6-5-15(9-19(16)24(25,26)27)20-7-8-28-21(32-20)31-17-11-30-33(4)12-17/h5-9,11-12,18H,10,13-14H2,1-4H3,(H,29,35)(H,28,31,32)
InChIKeySDCJAMHLLPHKKO-UHFFFAOYSA-N
XLogP4.35
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide (CID 118139430) is 3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide is Cn1cc(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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide?
The InChIKey is SDCJAMHLLPHKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c1-23(2,3)36-18-13-34(14-18)22(35)29-10-16-6-5-15(9-19(16)24(25,26)27)20-7-8-28-21(32-20)31-17-11-30-33(4)12-17/h5-9,11-12,18H,10,13-14H2,1-4H3,(H,29,35)(H,28,31,32).
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide?
3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 4.35, 6 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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide is sourced from PubChem (CID 118139430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).