2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H24ClFN4O4 — CID 155190767

IUPAC2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cn3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H24ClFN4O4/c31-21-7-4-20(24(32)13-21)17-40-29-3-1-2-25(35-29)19-5-8-22(33-15-19)14-28-34-26-9-6-18(30(37)38)12-27(26)36(28)16-23-10-11-39-23/h1-9,12-13,15,23H,10-11,14,16-17H2,(H,37,38)/t23-/m0/s1
InChIKeyZGNMZDAQTRLNDO-QHCPKHFHSA-N
MW559.00 g/mol
LogP5.94
Rot. Bonds9

About 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 155190767) has the molecular formula C30H24ClFN4O4 and a molecular weight of 559.00 g/mol. Its IUPAC name is 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID155190767
Molecular FormulaC30H24ClFN4O4
Molecular Weight559.00 g/mol
Exact Mass558.15
IUPAC Name2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cn3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H24ClFN4O4/c31-21-7-4-20(24(32)13-21)17-40-29-3-1-2-25(35-29)19-5-8-22(33-15-19)14-28-34-26-9-6-18(30(37)38)12-27(26)36(28)16-23-10-11-39-23/h1-9,12-13,15,23H,10-11,14,16-17H2,(H,37,38)/t23-/m0/s1
InChIKeyZGNMZDAQTRLNDO-QHCPKHFHSA-N
XLogP5.94
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.00
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 155190767) is 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cn3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is ZGNMZDAQTRLNDO-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H24ClFN4O4/c31-21-7-4-20(24(32)13-21)17-40-29-3-1-2-25(35-29)19-5-8-22(33-15-19)14-28-34-26-9-6-18(30(37)38)12-27(26)36(28)16-23-10-11-39-23/h1-9,12-13,15,23H,10-11,14,16-17H2,(H,37,38)/t23-/m0/s1.
What are the key properties of 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 559.00 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155190767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).