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

C30H39F3N8O — CID 118139415

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

3-tert-butyl-N-[[4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 118139415) has the molecular formula C30H39F3N8O and a molecular weight of 584.69 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[[1-(1-methylpiperidin-4-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-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
• PubChem CID: 118139415
• Molecular Formula: C30H39F3N8O
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.32
• IUPAC Name: 3-tert-butyl-N-[[4-[2-[[1-(1-methylpiperidin-4-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)CC1
• InChI: InChI=1S/C30H39F3N8O/c1-29(2,3)22-8-14-40(18-22)28(42)35-16-21-6-5-20(15-25(21)30(31,32)33)26-7-11-34-27(38-26)37-23-17-36-41(19-23)24-9-12-39(4)13-10-24/h5-7,11,15,17,19,22,24H,8-10,12-14,16,18H2,1-4H3,(H,35,42)(H,34,37,38)
• InChIKey: QKODVQOIWHUODW-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	5.95
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-methylpiperidin-4-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-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 118139415) is 3-tert-butyl-N-[[4-[2-[[1-(1-methylpiperidin-4-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-methylpiperidin-4-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-methylpiperidin-4-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)CC1.

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

The InChIKey is QKODVQOIWHUODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N8O/c1-29(2,3)22-8-14-40(18-22)28(42)35-16-21-6-5-20(15-25(21)30(31,32)33)26-7-11-34-27(38-26)37-23-17-36-41(19-23)24-9-12-39(4)13-10-24/h5-7,11,15,17,19,22,24H,8-10,12-14,16,18H2,1-4H3,(H,35,42)(H,34,37,38).

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

3-tert-butyl-N-[[4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 584.69 g/mol, XLogP of 5.95, 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-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 118139415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).