tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane

C68H69F6N9O6 — CID 158637713

About tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane

tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane (PubChem CID 158637713) has the molecular formula C68H69F6N9O6 and a molecular weight of 1222.34 g/mol. Its IUPAC name is tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane.

Molecular Properties

• Compound Name: tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane
• PubChem CID: 158637713
• Molecular Formula: C68H69F6N9O6
• Molecular Weight: 1222.34 g/mol
• Exact Mass: 1221.53
• IUPAC Name: tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane
• SMILES: CC.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1C(C)c1ccccc1.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1C(C)c1ccccc1.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1C(C)c1ccccc1
• InChI: InChI=1S/3C22H21F2N3O2.C2H6/c3*1-15(16-6-4-3-5-7-16)18-13-26-11-10-17(18)19(28)8-9-21(29)27-14-22(23,24)12-20(27)25-2;1-2/h3*3-7,10-11,13,15,20H,8-9,12,14H2,1H3;1-2H3/t3*15?,20-;/m000./s1
• InChIKey: HZZBOUYBKMXILI-FJRHVAJZSA-N
• XLogP: 13.95
• TPSA: 163.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1222.34
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane?

The IUPAC name of tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane (CID 158637713) is tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane.

What is the SMILES notation for tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane?

The canonical SMILES for tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane is CC.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1C(C)c1ccccc1.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1C(C)c1ccccc1.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1C(C)c1ccccc1.

What is the InChIKey of tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane?

The InChIKey is HZZBOUYBKMXILI-FJRHVAJZSA-N. The full InChI is InChI=1S/3C22H21F2N3O2.C2H6/c3*1-15(16-6-4-3-5-7-16)18-13-26-11-10-17(18)19(28)8-9-21(29)27-14-22(23,24)12-20(27)25-2;1-2/h3*3-7,10-11,13,15,20H,8-9,12,14H2,1H3;1-2H3/t3*15?,20-;/m000./s1.

What are the key properties of tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane?

tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane has a molecular weight of 1222.34 g/mol, XLogP of 13.95, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane is sourced from PubChem (CID 158637713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).