[4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone

C48H36FN9O5 — CID 90889449

About [4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone

[4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone (PubChem CID 90889449) has the molecular formula C48H36FN9O5 and a molecular weight of 837.87 g/mol. Its IUPAC name is [4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone
• PubChem CID: 90889449
• Molecular Formula: C48H36FN9O5
• Molecular Weight: 837.87 g/mol
• Exact Mass: 837.28
• IUPAC Name: [4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone
• SMILES: O=C(c1ccc(Oc2nc(OCN3CCC(c4cccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)CC3)ncc2-c2ccnc(F)c2)cc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C48H36FN9O5/c49-41-26-32(19-23-50-41)36-27-52-48(57-47(36)63-34-17-13-31(14-18-34)43(60)45-55-39-9-3-4-10-40(39)56-45)61-28-58-24-20-29(21-25-58)35-6-5-22-51-46(35)62-33-15-11-30(12-16-33)42(59)44-53-37-7-1-2-8-38(37)54-44/h1-19,22-23,26-27,29H,20-21,24-25,28H2,(H,53,54)(H,55,56)
• InChIKey: WZEGDHDVVNFNJF-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 173.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.87
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone?

The IUPAC name of [4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone (CID 90889449) is [4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone.

What is the SMILES notation for [4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone?

The canonical SMILES for [4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone is O=C(c1ccc(Oc2nc(OCN3CCC(c4cccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)CC3)ncc2-c2ccnc(F)c2)cc1)c1nc2ccccc2[nH]1.

What is the InChIKey of [4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone?

The InChIKey is WZEGDHDVVNFNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36FN9O5/c49-41-26-32(19-23-50-41)36-27-52-48(57-47(36)63-34-17-13-31(14-18-34)43(60)45-55-39-9-3-4-10-40(39)56-45)61-28-58-24-20-29(21-25-58)35-6-5-22-51-46(35)62-33-15-11-30(12-16-33)42(59)44-53-37-7-1-2-8-38(37)54-44/h1-19,22-23,26-27,29H,20-21,24-25,28H2,(H,53,54)(H,55,56).

What are the key properties of [4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone?

[4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone has a molecular weight of 837.87 g/mol, XLogP of 9.09, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 90889449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).