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

C29H37F3N8O — CID 118139782

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

3-tert-butyl-N-[[4-[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 118139782) has the molecular formula C29H37F3N8O and a molecular weight of 570.66 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[4-[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
• PubChem CID: 118139782
• Molecular Formula: C29H37F3N8O
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.30
• IUPAC Name: 3-tert-butyl-N-[[4-[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
• SMILES: CN1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CCC(C(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1
• InChI: InChI=1S/C29H37F3N8O/c1-28(2,3)21-8-12-39(16-21)27(41)34-14-20-6-5-19(13-24(20)29(30,31)32)25-7-10-33-26(37-25)36-22-15-35-40(17-22)23-9-11-38(4)18-23/h5-7,10,13,15,17,21,23H,8-9,11-12,14,16,18H2,1-4H3,(H,34,41)(H,33,36,37)
• InChIKey: BKXIEJGQUYDCFS-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-N-[[4-[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 118139782) is 3-tert-butyl-N-[[4-[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-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-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[[4-[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is CN1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CCC(C(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1.

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

The InChIKey is BKXIEJGQUYDCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N8O/c1-28(2,3)21-8-12-39(16-21)27(41)34-14-20-6-5-19(13-24(20)29(30,31)32)25-7-10-33-26(37-25)36-22-15-35-40(17-22)23-9-11-38(4)18-23/h5-7,10,13,15,17,21,23H,8-9,11-12,14,16,18H2,1-4H3,(H,34,41)(H,33,36,37).

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

3-tert-butyl-N-[[4-[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 570.66 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 118139782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).