2-[2-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide

C37H47FN10O5S — CID 146319804

About 2-[2-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide

2-[2-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide (PubChem CID 146319804) has the molecular formula C37H47FN10O5S and a molecular weight of 762.91 g/mol. Its IUPAC name is 2-[2-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide
• PubChem CID: 146319804
• Molecular Formula: C37H47FN10O5S
• Molecular Weight: 762.91 g/mol
• Exact Mass: 762.34
• IUPAC Name: 2-[2-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide
• SMILES: Cn1ncc(-c2cc(NC3CCC(NCC(=O)NCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C37H47FN10O5S/c1-47-30(12-21-2-3-21)27(16-44-47)26-14-31(42-17-28(26)38)45-24-6-4-23(5-7-24)41-19-34(51)40-11-10-39-18-33(50)43-15-25-13-22-20-48(37(53)35(22)54-25)29-8-9-32(49)46-36(29)52/h13-14,16-17,21,23-24,29,39,41H,2-12,15,18-20H2,1H3,(H,40,51)(H,42,45)(H,43,50)(H,46,49,52)
• InChIKey: APFXLOZBANPOOP-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 191.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.91
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The IUPAC name of 2-[2-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide (CID 146319804) is 2-[2-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[2-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The canonical SMILES for 2-[2-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide is Cn1ncc(-c2cc(NC3CCC(NCC(=O)NCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1.

What is the InChIKey of 2-[2-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The InChIKey is APFXLOZBANPOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN10O5S/c1-47-30(12-21-2-3-21)27(16-44-47)26-14-31(42-17-28(26)38)45-24-6-4-23(5-7-24)41-19-34(51)40-11-10-39-18-33(50)43-15-25-13-22-20-48(37(53)35(22)54-25)29-8-9-32(49)46-36(29)52/h13-14,16-17,21,23-24,29,39,41H,2-12,15,18-20H2,1H3,(H,40,51)(H,42,45)(H,43,50)(H,46,49,52).

What are the key properties of 2-[2-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

2-[2-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide has a molecular weight of 762.91 g/mol, XLogP of 1.73, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]acetyl]amino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 146319804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).