methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C33H26F2N4O4 — CID 155449660

IUPACmethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3CCO3)c2c1
InChIInChI=1S/C33H26F2N4O4/c1-41-33(40)23-9-10-29-30(15-23)39(18-25-11-12-42-25)31(37-29)16-21-7-8-22(14-27(21)35)28-3-2-4-32(38-28)43-19-24-6-5-20(17-36)13-26(24)34/h2-10,13-15,25H,11-12,16,18-19H2,1H3
InChIKeyTVSVJERBURYKIY-UHFFFAOYSA-N
MW580.59 g/mol
LogP5.99
Rot. Bonds9

About methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 155449660) has the molecular formula C33H26F2N4O4 and a molecular weight of 580.59 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID155449660
Molecular FormulaC33H26F2N4O4
Molecular Weight580.59 g/mol
Exact Mass580.19
IUPAC Namemethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3CCO3)c2c1
InChIInChI=1S/C33H26F2N4O4/c1-41-33(40)23-9-10-29-30(15-23)39(18-25-11-12-42-25)31(37-29)16-21-7-8-22(14-27(21)35)28-3-2-4-32(38-28)43-19-24-6-5-20(17-36)13-26(24)34/h2-10,13-15,25H,11-12,16,18-19H2,1H3
InChIKeyTVSVJERBURYKIY-UHFFFAOYSA-N
XLogP5.99
TPSA99.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 155449660) is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3CCO3)c2c1.
What is the InChIKey of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is TVSVJERBURYKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N4O4/c1-41-33(40)23-9-10-29-30(15-23)39(18-25-11-12-42-25)31(37-29)16-21-7-8-22(14-27(21)35)28-3-2-4-32(38-28)43-19-24-6-5-20(17-36)13-26(24)34/h2-10,13-15,25H,11-12,16,18-19H2,1H3.
What are the key properties of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 580.59 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 155449660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).