3-amino-N-[[4-[fluoro(iodo)methyl]-1-methylpyrazol-3-yl]methyl]-6-methyl-5-[2-[(Z)-prop-1-enoxy]but-3-yn-2-yl]pyrazine-2-carboxamide

C19H22FIN6O2 — CID 121359092

About 3-amino-N-[[4-[fluoro(iodo)methyl]-1-methylpyrazol-3-yl]methyl]-6-methyl-5-[2-[(Z)-prop-1-enoxy]but-3-yn-2-yl]pyrazine-2-carboxamide

3-amino-N-[[4-[fluoro(iodo)methyl]-1-methylpyrazol-3-yl]methyl]-6-methyl-5-[2-[(Z)-prop-1-enoxy]but-3-yn-2-yl]pyrazine-2-carboxamide (PubChem CID 121359092) has the molecular formula C19H22FIN6O2 and a molecular weight of 512.33 g/mol. Its IUPAC name is 3-amino-N-[[4-[fluoro(iodo)methyl]-1-methylpyrazol-3-yl]methyl]-6-methyl-5-[2-[(Z)-prop-1-enoxy]but-3-yn-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[[4-[fluoro(iodo)methyl]-1-methylpyrazol-3-yl]methyl]-6-methyl-5-[2-[(Z)-prop-1-enoxy]but-3-yn-2-yl]pyrazine-2-carboxamide
• PubChem CID: 121359092
• Molecular Formula: C19H22FIN6O2
• Molecular Weight: 512.33 g/mol
• Exact Mass: 512.08
• IUPAC Name: 3-amino-N-[[4-[fluoro(iodo)methyl]-1-methylpyrazol-3-yl]methyl]-6-methyl-5-[2-[(Z)-prop-1-enoxy]but-3-yn-2-yl]pyrazine-2-carboxamide
• SMILES: C#CC(C)(O/C=C\C)c1nc(N)c(C(=O)NCc2nn(C)cc2C(F)I)nc1C
• InChI: InChI=1S/C19H22FIN6O2/c1-6-8-29-19(4,7-2)15-11(3)24-14(17(22)25-15)18(28)23-9-13-12(16(20)21)10-27(5)26-13/h2,6,8,10,16H,9H2,1,3-5H3,(H2,22,25)(H,23,28)/b8-6-
• InChIKey: PUPPAIDJCNDCTK-VURMDHGXSA-N
• XLogP: 2.83
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.33
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-[fluoro(iodo)methyl]-1-methylpyrazol-3-yl]methyl]-6-methyl-5-[2-[(Z)-prop-1-enoxy]but-3-yn-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[[4-[fluoro(iodo)methyl]-1-methylpyrazol-3-yl]methyl]-6-methyl-5-[2-[(Z)-prop-1-enoxy]but-3-yn-2-yl]pyrazine-2-carboxamide (CID 121359092) is 3-amino-N-[[4-[fluoro(iodo)methyl]-1-methylpyrazol-3-yl]methyl]-6-methyl-5-[2-[(Z)-prop-1-enoxy]but-3-yn-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[[4-[fluoro(iodo)methyl]-1-methylpyrazol-3-yl]methyl]-6-methyl-5-[2-[(Z)-prop-1-enoxy]but-3-yn-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[[4-[fluoro(iodo)methyl]-1-methylpyrazol-3-yl]methyl]-6-methyl-5-[2-[(Z)-prop-1-enoxy]but-3-yn-2-yl]pyrazine-2-carboxamide is C#CC(C)(O/C=C\C)c1nc(N)c(C(=O)NCc2nn(C)cc2C(F)I)nc1C.

What is the InChIKey of 3-amino-N-[[4-[fluoro(iodo)methyl]-1-methylpyrazol-3-yl]methyl]-6-methyl-5-[2-[(Z)-prop-1-enoxy]but-3-yn-2-yl]pyrazine-2-carboxamide?

The InChIKey is PUPPAIDJCNDCTK-VURMDHGXSA-N. The full InChI is InChI=1S/C19H22FIN6O2/c1-6-8-29-19(4,7-2)15-11(3)24-14(17(22)25-15)18(28)23-9-13-12(16(20)21)10-27(5)26-13/h2,6,8,10,16H,9H2,1,3-5H3,(H2,22,25)(H,23,28)/b8-6-.

What are the key properties of 3-amino-N-[[4-[fluoro(iodo)methyl]-1-methylpyrazol-3-yl]methyl]-6-methyl-5-[2-[(Z)-prop-1-enoxy]but-3-yn-2-yl]pyrazine-2-carboxamide?

3-amino-N-[[4-[fluoro(iodo)methyl]-1-methylpyrazol-3-yl]methyl]-6-methyl-5-[2-[(Z)-prop-1-enoxy]but-3-yn-2-yl]pyrazine-2-carboxamide has a molecular weight of 512.33 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[[4-[fluoro(iodo)methyl]-1-methylpyrazol-3-yl]methyl]-6-methyl-5-[2-[(Z)-prop-1-enoxy]but-3-yn-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 121359092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).