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

C30H23ClF2N4O4 — CID 155190540

IUPAC2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(Cl)cn5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H23ClF2N4O4/c31-19-5-6-20(34-14-19)16-41-29-3-1-2-25(36-29)22-13-23(32)18(10-24(22)33)12-28-35-26-7-4-17(30(38)39)11-27(26)37(28)15-21-8-9-40-21/h1-7,10-11,13-14,21H,8-9,12,15-16H2,(H,38,39)/t21-/m0/s1
InChIKeySNGNMXALKJVJMY-NRFANRHFSA-N
MW576.99 g/mol
LogP6.08
Rot. Bonds9

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

2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 155190540) has the molecular formula C30H23ClF2N4O4 and a molecular weight of 576.99 g/mol. Its IUPAC name is 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID155190540
Molecular FormulaC30H23ClF2N4O4
Molecular Weight576.99 g/mol
Exact Mass576.14
IUPAC Name2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(Cl)cn5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H23ClF2N4O4/c31-19-5-6-20(34-14-19)16-41-29-3-1-2-25(36-29)22-13-23(32)18(10-24(22)33)12-28-35-26-7-4-17(30(38)39)11-27(26)37(28)15-21-8-9-40-21/h1-7,10-11,13-14,21H,8-9,12,15-16H2,(H,38,39)/t21-/m0/s1
InChIKeySNGNMXALKJVJMY-NRFANRHFSA-N
XLogP6.08
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.99
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 155190540) is 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(Cl)cn5)n4)cc3F)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is SNGNMXALKJVJMY-NRFANRHFSA-N. The full InChI is InChI=1S/C30H23ClF2N4O4/c31-19-5-6-20(34-14-19)16-41-29-3-1-2-25(36-29)22-13-23(32)18(10-24(22)33)12-28-35-26-7-4-17(30(38)39)11-27(26)37(28)15-21-8-9-40-21/h1-7,10-11,13-14,21H,8-9,12,15-16H2,(H,38,39)/t21-/m0/s1.
What are the key properties of 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 576.99 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155190540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).