[2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazol-5-yl]methanediol

C30H33F2N5O6S — CID 170752118

About [2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazol-5-yl]methanediol

[2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazol-5-yl]methanediol (PubChem CID 170752118) has the molecular formula C30H33F2N5O6S and a molecular weight of 629.69 g/mol. Its IUPAC name is [2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazol-5-yl]methanediol.

Molecular Properties

• Compound Name: [2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazol-5-yl]methanediol
• PubChem CID: 170752118
• Molecular Formula: C30H33F2N5O6S
• Molecular Weight: 629.69 g/mol
• Exact Mass: 629.21
• IUPAC Name: [2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazol-5-yl]methanediol
• SMILES: C[C@H]1C[C@@H](Oc2ccnc(COc3ccc(F)cc3F)n2)CCN1Cc1nc2ccc(C(O)O)cc2n1C[C@@H]1CCS1(=O)=O
• InChI: InChI=1S/C30H33F2N5O6S/c1-18-12-21(43-29-6-9-33-27(35-29)17-42-26-5-3-20(31)14-23(26)32)7-10-36(18)16-28-34-24-4-2-19(30(38)39)13-25(24)37(28)15-22-8-11-44(22,40)41/h2-6,9,13-14,18,21-22,30,38-39H,7-8,10-12,15-17H2,1H3/t18-,21-,22-/m0/s1
• InChIKey: QSENTHGSVNHDNW-NYVOZVTQSA-N
• XLogP: 3.29
• TPSA: 139.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.69
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazol-5-yl]methanediol?

The IUPAC name of [2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazol-5-yl]methanediol (CID 170752118) is [2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazol-5-yl]methanediol.

What is the SMILES notation for [2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazol-5-yl]methanediol?

The canonical SMILES for [2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazol-5-yl]methanediol is C[C@H]1C[C@@H](Oc2ccnc(COc3ccc(F)cc3F)n2)CCN1Cc1nc2ccc(C(O)O)cc2n1C[C@@H]1CCS1(=O)=O.

What is the InChIKey of [2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazol-5-yl]methanediol?

The InChIKey is QSENTHGSVNHDNW-NYVOZVTQSA-N. The full InChI is InChI=1S/C30H33F2N5O6S/c1-18-12-21(43-29-6-9-33-27(35-29)17-42-26-5-3-20(31)14-23(26)32)7-10-36(18)16-28-34-24-4-2-19(30(38)39)13-25(24)37(28)15-22-8-11-44(22,40)41/h2-6,9,13-14,18,21-22,30,38-39H,7-8,10-12,15-17H2,1H3/t18-,21-,22-/m0/s1.

What are the key properties of [2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazol-5-yl]methanediol?

[2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazol-5-yl]methanediol has a molecular weight of 629.69 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazol-5-yl]methanediol is sourced from PubChem (CID 170752118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).