[2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate

C36H31F2N3O5 — CID 176862505

IUPAC[2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate
SMILESO=COCc1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C(=O)C6CC6)cc5F)n4)cc3F)n(CC3CCO3)c2c1
InChIInChI=1S/C36H31F2N3O5/c37-29-15-25(31-2-1-3-35(40-31)46-20-27-10-9-26(16-30(27)38)36(43)23-5-6-23)8-7-24(29)17-34-39-32-11-4-22(19-44-21-42)14-33(32)41(34)18-28-12-13-45-28/h1-4,7-11,14-16,21,23,28H,5-6,12-13,17-20H2
InChIKeyOLTOIACJWQGAAU-UHFFFAOYSA-N
MW623.66 g/mol
LogP6.60
Rot. Bonds13

About [2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate

[2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate (PubChem CID 176862505) has the molecular formula C36H31F2N3O5 and a molecular weight of 623.66 g/mol. Its IUPAC name is [2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate.

Molecular Properties

Compound Name[2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate
PubChem CID176862505
Molecular FormulaC36H31F2N3O5
Molecular Weight623.66 g/mol
Exact Mass623.22
IUPAC Name[2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate
SMILESO=COCc1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C(=O)C6CC6)cc5F)n4)cc3F)n(CC3CCO3)c2c1
InChIInChI=1S/C36H31F2N3O5/c37-29-15-25(31-2-1-3-35(40-31)46-20-27-10-9-26(16-30(27)38)36(43)23-5-6-23)8-7-24(29)17-34-39-32-11-4-22(19-44-21-42)14-33(32)41(34)18-28-12-13-45-28/h1-4,7-11,14-16,21,23,28H,5-6,12-13,17-20H2
InChIKeyOLTOIACJWQGAAU-UHFFFAOYSA-N
XLogP6.60
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.66
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[6-[4-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 160914664
2-[[2-fluoro-4-[6-[(2-methyl-1,3-benzoxazol-7-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 177129208
2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167016334
methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 177129265
methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
CID 156856845
methyl 2-[[4-[6-[(4-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 177129272
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155190510
methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 167016021
2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175693871
methyl 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 155203078
methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175524420
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155190764

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate?
The IUPAC name of [2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate (CID 176862505) is [2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate.
What is the SMILES notation for [2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate?
The canonical SMILES for [2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate is O=COCc1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C(=O)C6CC6)cc5F)n4)cc3F)n(CC3CCO3)c2c1.
What is the InChIKey of [2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate?
The InChIKey is OLTOIACJWQGAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2N3O5/c37-29-15-25(31-2-1-3-35(40-31)46-20-27-10-9-26(16-30(27)38)36(43)23-5-6-23)8-7-24(29)17-34-39-32-11-4-22(19-44-21-42)14-33(32)41(34)18-28-12-13-45-28/h1-4,7-11,14-16,21,23,28H,5-6,12-13,17-20H2.
What are the key properties of [2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate?
[2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate has a molecular weight of 623.66 g/mol, XLogP of 6.60, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate is sourced from PubChem (CID 176862505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).