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

C30H24ClFN4O4 — CID 155190563

IUPAC2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)nc3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H24ClFN4O4/c31-21-7-5-20(23(32)14-21)17-40-29-3-1-2-25(35-29)24-8-4-18(15-33-24)12-28-34-26-9-6-19(30(37)38)13-27(26)36(28)16-22-10-11-39-22/h1-9,13-15,22H,10-12,16-17H2,(H,37,38)/t22-/m0/s1
InChIKeyHCBITPYONCXROM-QFIPXVFZSA-N
MW559.00 g/mol
LogP5.94
Rot. Bonds9

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

2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 155190563) has the molecular formula C30H24ClFN4O4 and a molecular weight of 559.00 g/mol. Its IUPAC name is 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID155190563
Molecular FormulaC30H24ClFN4O4
Molecular Weight559.00 g/mol
Exact Mass558.15
IUPAC Name2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)nc3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H24ClFN4O4/c31-21-7-5-20(23(32)14-21)17-40-29-3-1-2-25(35-29)24-8-4-18(15-33-24)12-28-34-26-9-6-19(30(37)38)13-27(26)36(28)16-22-10-11-39-22/h1-9,13-15,22H,10-12,16-17H2,(H,37,38)/t22-/m0/s1
InChIKeyHCBITPYONCXROM-QFIPXVFZSA-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-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 155190563) is 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)nc3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is HCBITPYONCXROM-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H24ClFN4O4/c31-21-7-5-20(23(32)14-21)17-40-29-3-1-2-25(35-29)24-8-4-18(15-33-24)12-28-34-26-9-6-19(30(37)38)13-27(26)36(28)16-22-10-11-39-22/h1-9,13-15,22H,10-12,16-17H2,(H,37,38)/t22-/m0/s1.
What are the key properties of 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-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-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155190563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).