Acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene

C₃₅H₃₇F₄N₅O₆S — CID 143261414

About Acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene

Acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene (PubChem CID 143261414) has the molecular formula C₃₅H₃₇F₄N₅O₆S and a molecular weight of 731.77 g/mol. Its IUPAC name is acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene.

Molecular Properties

• Compound Name: Acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene
• PubChem CID: 143261414
• Molecular Formula: C₃₅H₃₇F₄N₅O₆S
• Molecular Weight: 731.77 g/mol
• Exact Mass: 731.24
• IUPAC Name: acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene
• SMILES: C#C.CCS(=O)(=O)c1ccc(NC(=O)OC)cc1[C@H]1CCCN1C(=O)CNc1ccc2c(N)nccc2c1.FC(F)C(F)(F)Oc1ccccc1
• InChI: InChI=1S/C25H29N5O5S.C8H6F4O.C2H2/c1-3-36(33,34)22-9-7-18(29-25(32)35-2)14-20(22)21-5-4-12-30(21)23(31)15-28-17-6-8-19-16(13-17)10-11-27-24(19)26;9-7(10)8(11,12)13-6-4-2-1-3-5-6;1-2/h6-11,13-14,21,28H,3-5,12,15H2,1-2H3,(H2,26,27)(H,29,32);1-5,7H;1-2H/t21-;;/m1../s1
• InChIKey: QRVPHPMZAZVIEB-GHVWMZMZSA-N
• XLogP: 6.74
• TPSA: 152.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.77
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene?

The IUPAC name of Acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene (CID 143261414) is acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene.

What is the SMILES notation for Acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene?

The canonical SMILES for Acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene is C#C.CCS(=O)(=O)c1ccc(NC(=O)OC)cc1[C@H]1CCCN1C(=O)CNc1ccc2c(N)nccc2c1.FC(F)C(F)(F)Oc1ccccc1.

What is the InChIKey of Acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene?

The InChIKey is QRVPHPMZAZVIEB-GHVWMZMZSA-N. The full InChI is InChI=1S/C25H29N5O5S.C8H6F4O.C2H2/c1-3-36(33,34)22-9-7-18(29-25(32)35-2)14-20(22)21-5-4-12-30(21)23(31)15-28-17-6-8-19-16(13-17)10-11-27-24(19)26;9-7(10)8(11,12)13-6-4-2-1-3-5-6;1-2/h6-11,13-14,21,28H,3-5,12,15H2,1-2H3,(H2,26,27)(H,29,32);1-5,7H;1-2H/t21-;;/m1../s1.

What are the key properties of Acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene?

Acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene has a molecular weight of 731.77 g/mol, XLogP of 6.74, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene is sourced from PubChem (CID 143261414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143261414 — identifiers, structure, computed properties (public domain)

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