1-tert-butyl-N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

C27H30F3N9O — CID 118139381

About 1-tert-butyl-N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

1-tert-butyl-N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 118139381) has the molecular formula C27H30F3N9O and a molecular weight of 553.59 g/mol. Its IUPAC name is 1-tert-butyl-N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
• PubChem CID: 118139381
• Molecular Formula: C27H30F3N9O
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.25
• IUPAC Name: 1-tert-butyl-N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
• SMILES: CN1CC(n2cc(Nc3nccc(-c4ccc(CNC(=O)c5cnn(C(C)(C)C)c5)c(C(F)(F)F)c4)n3)cn2)C1
• InChI: InChI=1S/C27H30F3N9O/c1-26(2,3)39-13-19(11-34-39)24(40)32-10-18-6-5-17(9-22(18)27(28,29)30)23-7-8-31-25(36-23)35-20-12-33-38(14-20)21-15-37(4)16-21/h5-9,11-14,21H,10,15-16H2,1-4H3,(H,32,40)(H,31,35,36)
• InChIKey: IWQMNWYMZJQNMR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 105.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 118139381) is 1-tert-butyl-N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is CN1CC(n2cc(Nc3nccc(-c4ccc(CNC(=O)c5cnn(C(C)(C)C)c5)c(C(F)(F)F)c4)n3)cn2)C1.

What is the InChIKey of 1-tert-butyl-N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?

The InChIKey is IWQMNWYMZJQNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N9O/c1-26(2,3)39-13-19(11-34-39)24(40)32-10-18-6-5-17(9-22(18)27(28,29)30)23-7-8-31-25(36-23)35-20-12-33-38(14-20)21-15-37(4)16-21/h5-9,11-14,21H,10,15-16H2,1-4H3,(H,32,40)(H,31,35,36).

What are the key properties of 1-tert-butyl-N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?

1-tert-butyl-N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 118139381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).