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

C38H49F3N12O4 — CID 122674027

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

N-ethyl-2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[(2-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 122674027) has the molecular formula C38H49F3N12O4 and a molecular weight of 794.88 g/mol. Its IUPAC name is N-ethyl-2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[(2-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[(2-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 122674027
• Molecular Formula: C38H49F3N12O4
• Molecular Weight: 794.88 g/mol
• Exact Mass: 794.40
• IUPAC Name: N-ethyl-2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[(2-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: C=CC(=O)N1CCC(C)(Nc2cnc3[nH]cc(C(=O)NCC)c3n2)CC1.C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCCCC(F)(F)F)c3n2)CC1C
• InChI: InChI=1S/C20H25F3N6O2.C18H24N6O2/c1-3-16(30)29-8-5-13(9-12(29)2)27-15-11-26-18-17(28-15)14(10-25-18)19(31)24-7-4-6-20(21,22)23;1-4-14(25)24-8-6-18(3,7-9-24)23-13-11-21-16-15(22-13)12(10-20-16)17(26)19-5-2/h3,10-13H,1,4-9H2,2H3,(H,24,31)(H,25,26)(H,27,28);4,10-11H,1,5-9H2,2-3H3,(H,19,26)(H,20,21)(H,22,23)
• InChIKey: ZSEHLNDUBRIUNK-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 206.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.88
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-ethyl-2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[(2-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 122674027) is N-ethyl-2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[(2-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

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

The canonical SMILES for N-ethyl-2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[(2-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(C)(Nc2cnc3[nH]cc(C(=O)NCC)c3n2)CC1.C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCCCC(F)(F)F)c3n2)CC1C.

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

The InChIKey is ZSEHLNDUBRIUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O2.C18H24N6O2/c1-3-16(30)29-8-5-13(9-12(29)2)27-15-11-26-18-17(28-15)14(10-25-18)19(31)24-7-4-6-20(21,22)23;1-4-14(25)24-8-6-18(3,7-9-24)23-13-11-21-16-15(22-13)12(10-20-16)17(26)19-5-2/h3,10-13H,1,4-9H2,2H3,(H,24,31)(H,25,26)(H,27,28);4,10-11H,1,5-9H2,2-3H3,(H,19,26)(H,20,21)(H,22,23).

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

N-ethyl-2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[(2-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 794.88 g/mol, XLogP of 4.69, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[(2-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 122674027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).