2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C21H27F3N6O2 — CID 122673805

About 2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 122673805) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 122673805
• Molecular Formula: C21H27F3N6O2
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.21
• IUPAC Name: 2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: C=CC(=O)N1CCC(C)(Nc2cnc3[nH]cc(C(=O)NCC(C)CC(F)(F)F)c3n2)CC1
• InChI: InChI=1S/C21H27F3N6O2/c1-4-16(31)30-7-5-20(3,6-8-30)29-15-12-26-18-17(28-15)14(11-25-18)19(32)27-10-13(2)9-21(22,23)24/h4,11-13H,1,5-10H2,2-3H3,(H,25,26)(H,27,32)(H,28,29)
• InChIKey: OVCKWCILTYZTTA-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 122673805) is 2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for 2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for 2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(C)(Nc2cnc3[nH]cc(C(=O)NCC(C)CC(F)(F)F)c3n2)CC1.

What is the InChIKey of 2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is OVCKWCILTYZTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O2/c1-4-16(31)30-7-5-20(3,6-8-30)29-15-12-26-18-17(28-15)14(11-25-18)19(32)27-10-13(2)9-21(22,23)24/h4,11-13H,1,5-10H2,2-3H3,(H,25,26)(H,27,32)(H,28,29).

What are the key properties of 2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 122673805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).