6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide

C25H21FN6O3 — CID 135556223

IUPAC6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide
SMILESCOc1ncccc1-c1ccc(O)c(-c2nc3cc(C(=O)NCCc4cnc[nH]4)c(F)cc3[nH]2)c1
InChIInChI=1S/C25H21FN6O3/c1-35-25-16(3-2-7-29-25)14-4-5-22(33)18(9-14)23-31-20-10-17(19(26)11-21(20)32-23)24(34)28-8-6-15-12-27-13-30-15/h2-5,7,9-13,33H,6,8H2,1H3,(H,27,30)(H,28,34)(H,31,32)
InChIKeyCSNPZNXMEJROEL-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.84
Rot. Bonds7

About 6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide

6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide (PubChem CID 135556223) has the molecular formula C25H21FN6O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is 6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide
PubChem CID135556223
Molecular FormulaC25H21FN6O3
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Name6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide
SMILESCOc1ncccc1-c1ccc(O)c(-c2nc3cc(C(=O)NCCc4cnc[nH]4)c(F)cc3[nH]2)c1
InChIInChI=1S/C25H21FN6O3/c1-35-25-16(3-2-7-29-25)14-4-5-22(33)18(9-14)23-31-20-10-17(19(26)11-21(20)32-23)24(34)28-8-6-15-12-27-13-30-15/h2-5,7,9-13,33H,6,8H2,1H3,(H,27,30)(H,28,34)(H,31,32)
InChIKeyCSNPZNXMEJROEL-UHFFFAOYSA-N
XLogP3.84
TPSA128.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide?
The IUPAC name of 6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide (CID 135556223) is 6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide.
What is the SMILES notation for 6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide?
The canonical SMILES for 6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide is COc1ncccc1-c1ccc(O)c(-c2nc3cc(C(=O)NCCc4cnc[nH]4)c(F)cc3[nH]2)c1.
What is the InChIKey of 6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide?
The InChIKey is CSNPZNXMEJROEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3/c1-35-25-16(3-2-7-29-25)14-4-5-22(33)18(9-14)23-31-20-10-17(19(26)11-21(20)32-23)24(34)28-8-6-15-12-27-13-30-15/h2-5,7,9-13,33H,6,8H2,1H3,(H,27,30)(H,28,34)(H,31,32).
What are the key properties of 6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide?
6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide has a molecular weight of 472.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide is sourced from PubChem (CID 135556223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).