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

C29H37F3N8O2 — CID 118139341

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

N-[[4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 118139341) has the molecular formula C29H37F3N8O2 and a molecular weight of 586.66 g/mol. Its IUPAC name is N-[[4-[2-[[1-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
• PubChem CID: 118139341
• Molecular Formula: C29H37F3N8O2
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.30
• IUPAC Name: N-[[4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
• SMILES: CN1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)CC1
• InChI: InChI=1S/C29H37F3N8O2/c1-28(2,3)42-23-17-39(18-23)27(41)34-14-20-6-5-19(13-24(20)29(30,31)32)25-7-10-33-26(37-25)36-21-15-35-40(16-21)22-8-11-38(4)12-9-22/h5-7,10,13,15-16,22-23H,8-9,11-12,14,17-18H2,1-4H3,(H,34,41)(H,33,36,37)
• InChIKey: ZJJCHJWHXFBDBD-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[1-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 118139341) is N-[[4-[2-[[1-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is CN1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)CC1.

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

The InChIKey is ZJJCHJWHXFBDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N8O2/c1-28(2,3)42-23-17-39(18-23)27(41)34-14-20-6-5-19(13-24(20)29(30,31)32)25-7-10-33-26(37-25)36-21-15-35-40(16-21)22-8-11-38(4)12-9-22/h5-7,10,13,15-16,22-23H,8-9,11-12,14,17-18H2,1-4H3,(H,34,41)(H,33,36,37).

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

N-[[4-[2-[[1-(1-methylpiperidin-4-yl)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 586.66 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[1-(1-methylpiperidin-4-yl)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 118139341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).