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

C26H32F3N7O3 — CID 118139416

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

N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 118139416) has the molecular formula C26H32F3N7O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
• PubChem CID: 118139416
• Molecular Formula: C26H32F3N7O3
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.25
• IUPAC Name: N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
• SMILES: COCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1
• InChI: InChI=1S/C26H32F3N7O3/c1-25(2,3)39-20-15-35(16-20)24(37)31-12-18-6-5-17(11-21(18)26(27,28)29)22-7-8-30-23(34-22)33-19-13-32-36(14-19)9-10-38-4/h5-8,11,13-14,20H,9-10,12,15-16H2,1-4H3,(H,31,37)(H,30,33,34)
• InChIKey: BPBPYHMPYQXNEL-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

The IUPAC name of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 118139416) is N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

What is the SMILES notation for N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

The canonical SMILES for N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is COCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1.

What is the InChIKey of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

The InChIKey is BPBPYHMPYQXNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O3/c1-25(2,3)39-20-15-35(16-20)24(37)31-12-18-6-5-17(11-21(18)26(27,28)29)22-7-8-30-23(34-22)33-19-13-32-36(14-19)9-10-38-4/h5-8,11,13-14,20H,9-10,12,15-16H2,1-4H3,(H,31,37)(H,30,33,34).

What are the key properties of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide has a molecular weight of 547.58 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is sourced from PubChem (CID 118139416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).