acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate

C37H43FN4O7S — CID 143261406

About acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate

acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate (PubChem CID 143261406) has the molecular formula C37H43FN4O7S and a molecular weight of 706.84 g/mol. Its IUPAC name is acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate
• PubChem CID: 143261406
• Molecular Formula: C37H43FN4O7S
• Molecular Weight: 706.84 g/mol
• Exact Mass: 706.28
• IUPAC Name: acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate
• SMILES: C#C.CCOC(=O)[C@H]1CCN(C(=O)CNc2ccc3c(N)nccc3c2)[C@H]1c1ccccc1S(=O)(=O)CC.CCOc1ccc(F)cc1OC
• InChI: InChI=1S/C26H30N4O5S.C9H11FO2.C2H2/c1-3-35-26(32)21-12-14-30(24(21)20-7-5-6-8-22(20)36(33,34)4-2)23(31)16-29-18-9-10-19-17(15-18)11-13-28-25(19)27;1-3-12-8-5-4-7(10)6-9(8)11-2;1-2/h5-11,13,15,21,24,29H,3-4,12,14,16H2,1-2H3,(H2,27,28);4-6H,3H2,1-2H3;1-2H/t21-,24-;;/m0../s1
• InChIKey: VFLXVONJYXLXRH-XQXCFHDDSA-N
• XLogP: 5.66
• TPSA: 150.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.84
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate?

The IUPAC name of acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate (CID 143261406) is acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate.

What is the SMILES notation for acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate?

The canonical SMILES for acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate is C#C.CCOC(=O)[C@H]1CCN(C(=O)CNc2ccc3c(N)nccc3c2)[C@H]1c1ccccc1S(=O)(=O)CC.CCOc1ccc(F)cc1OC.

What is the InChIKey of acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate?

The InChIKey is VFLXVONJYXLXRH-XQXCFHDDSA-N. The full InChI is InChI=1S/C26H30N4O5S.C9H11FO2.C2H2/c1-3-35-26(32)21-12-14-30(24(21)20-7-5-6-8-22(20)36(33,34)4-2)23(31)16-29-18-9-10-19-17(15-18)11-13-28-25(19)27;1-3-12-8-5-4-7(10)6-9(8)11-2;1-2/h5-11,13,15,21,24,29H,3-4,12,14,16H2,1-2H3,(H2,27,28);4-6H,3H2,1-2H3;1-2H/t21-,24-;;/m0../s1.

What are the key properties of acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate?

acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 706.84 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 143261406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).