methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate

C33H38F2N6O2 — CID 170606065

About methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate

methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate (PubChem CID 170606065) has the molecular formula C33H38F2N6O2 and a molecular weight of 588.70 g/mol. Its IUPAC name is methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
• PubChem CID: 170606065
• Molecular Formula: C33H38F2N6O2
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.30
• IUPAC Name: methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
• SMILES: C=C(c1cnc2c(n1)C1(CN2c2ccc(F)c(F)c2)CC(C)(C)C1)N1CCN(c2ccc(CC(=O)OC)cn2)CC1(C)C
• InChI: InChI=1S/C33H38F2N6O2/c1-21(41-12-11-39(19-32(41,4)5)27-10-7-22(15-36-27)13-28(42)43-6)26-16-37-30-29(38-26)33(17-31(2,3)18-33)20-40(30)23-8-9-24(34)25(35)14-23/h7-10,14-16H,1,11-13,17-20H2,2-6H3
• InChIKey: HIRXEOXZMDFGTO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 74.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate?

The IUPAC name of methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate (CID 170606065) is methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate.

What is the SMILES notation for methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate?

The canonical SMILES for methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate is C=C(c1cnc2c(n1)C1(CN2c2ccc(F)c(F)c2)CC(C)(C)C1)N1CCN(c2ccc(CC(=O)OC)cn2)CC1(C)C.

What is the InChIKey of methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate?

The InChIKey is HIRXEOXZMDFGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N6O2/c1-21(41-12-11-39(19-32(41,4)5)27-10-7-22(15-36-27)13-28(42)43-6)26-16-37-30-29(38-26)33(17-31(2,3)18-33)20-40(30)23-8-9-24(34)25(35)14-23/h7-10,14-16H,1,11-13,17-20H2,2-6H3.

What are the key properties of methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate?

methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate has a molecular weight of 588.70 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate is sourced from PubChem (CID 170606065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).