2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid

C31H30ClFN4O4 — CID 169090724

IUPAC2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C31H30ClFN4O4/c32-23-6-5-22(25(33)16-23)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-14-20(15-31(38)39)4-7-28(27)37(29)17-24-10-13-40-24/h1-8,14,16,24H,9-13,15,17-19H2,(H,38,39)/t24-/m0/s1
InChIKeyLRDNLOGZSYFGIL-DEOSSOPVSA-N
MW577.06 g/mol
LogP5.51
Rot. Bonds10

About 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid

2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid (PubChem CID 169090724) has the molecular formula C31H30ClFN4O4 and a molecular weight of 577.06 g/mol. Its IUPAC name is 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
PubChem CID169090724
Molecular FormulaC31H30ClFN4O4
Molecular Weight577.06 g/mol
Exact Mass576.19
IUPAC Name2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C31H30ClFN4O4/c32-23-6-5-22(25(33)16-23)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-14-20(15-31(38)39)4-7-28(27)37(29)17-24-10-13-40-24/h1-8,14,16,24H,9-13,15,17-19H2,(H,38,39)/t24-/m0/s1
InChIKeyLRDNLOGZSYFGIL-DEOSSOPVSA-N
XLogP5.51
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.06
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 172559414
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-amine
CID 167010423
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090403
2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
CID 167011429
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 168678752
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-4H-cyclopenta[d]imidazole-5-carboxylic acid
CID 165019202
2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155612976
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4-fluoro-3,7-dimethyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 168678528
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(3,7-dimethyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 168678504
N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide
CID 170129206
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)benzimidazole-5-carboxamide
CID 168678750
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-(1,3-difluoroindazol-5-yl)-1-(oxetan-2-ylmethyl)benzimidazole;formamide
CID 169168318

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid (CID 169090724) is 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid is O=C(O)Cc1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid?
The InChIKey is LRDNLOGZSYFGIL-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H30ClFN4O4/c32-23-6-5-22(25(33)16-23)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-14-20(15-31(38)39)4-7-28(27)37(29)17-24-10-13-40-24/h1-8,14,16,24H,9-13,15,17-19H2,(H,38,39)/t24-/m0/s1.
What are the key properties of 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid?
2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid has a molecular weight of 577.06 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 169090724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).