ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C36H41FN4O4 — CID 58782264

About ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 58782264) has the molecular formula C36H41FN4O4 and a molecular weight of 612.75 g/mol. Its IUPAC name is ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• PubChem CID: 58782264
• Molecular Formula: C36H41FN4O4
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.31
• IUPAC Name: ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• SMILES: CCOC(=O)C[C@H]1C[C@@H](/C=C/c2c(C(C)CC)nn(-c3ccnc(Nc4ccccc4)c3)c2-c2ccc(F)cc2)OC(C)(C)O1
• InChI: InChI=1S/C36H41FN4O4/c1-6-24(3)34-31(18-17-29-22-30(23-33(42)43-7-2)45-36(4,5)44-29)35(25-13-15-26(37)16-14-25)41(40-34)28-19-20-38-32(21-28)39-27-11-9-8-10-12-27/h8-21,24,29-30H,6-7,22-23H2,1-5H3,(H,38,39)/b18-17+/t24?,29-,30-/m1/s1
• InChIKey: HUOARKGWJYPSFZ-UODVMQIJSA-N
• XLogP: 8.21
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The IUPAC name of ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 58782264) is ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

What is the SMILES notation for ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The canonical SMILES for ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CCOC(=O)C[C@H]1C[C@@H](/C=C/c2c(C(C)CC)nn(-c3ccnc(Nc4ccccc4)c3)c2-c2ccc(F)cc2)OC(C)(C)O1.

What is the InChIKey of ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The InChIKey is HUOARKGWJYPSFZ-UODVMQIJSA-N. The full InChI is InChI=1S/C36H41FN4O4/c1-6-24(3)34-31(18-17-29-22-30(23-33(42)43-7-2)45-36(4,5)44-29)35(25-13-15-26(37)16-14-25)41(40-34)28-19-20-38-32(21-28)39-27-11-9-8-10-12-27/h8-21,24,29-30H,6-7,22-23H2,1-5H3,(H,38,39)/b18-17+/t24?,29-,30-/m1/s1.

What are the key properties of ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 612.75 g/mol, XLogP of 8.21, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 58782264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).