3-tert-butyl-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide

C27H34F3N7O — CID 122639094

About 3-tert-butyl-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide

3-tert-butyl-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 122639094) has the molecular formula C27H34F3N7O and a molecular weight of 529.61 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
• PubChem CID: 122639094
• Molecular Formula: C27H34F3N7O
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.28
• IUPAC Name: 3-tert-butyl-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
• SMILES: CC(C)n1cc(Nc2nccc(-c3ccc(CNC(=O)N4CCC(C(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1
• InChI: InChI=1S/C27H34F3N7O/c1-17(2)37-16-21(14-33-37)34-24-31-10-8-23(35-24)18-6-7-19(22(12-18)27(28,29)30)13-32-25(38)36-11-9-20(15-36)26(3,4)5/h6-8,10,12,14,16-17,20H,9,11,13,15H2,1-5H3,(H,32,38)(H,31,34,35)
• InChIKey: LXBBBWPZXZIRGM-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 122639094) is 3-tert-butyl-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.

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

The canonical SMILES for 3-tert-butyl-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is CC(C)n1cc(Nc2nccc(-c3ccc(CNC(=O)N4CCC(C(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1.

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

The InChIKey is LXBBBWPZXZIRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O/c1-17(2)37-16-21(14-33-37)34-24-31-10-8-23(35-24)18-6-7-19(22(12-18)27(28,29)30)13-32-25(38)36-11-9-20(15-36)26(3,4)5/h6-8,10,12,14,16-17,20H,9,11,13,15H2,1-5H3,(H,32,38)(H,31,34,35).

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

3-tert-butyl-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 122639094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).