2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H26F2N4O4S — CID 166087847

IUPAC2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5nc6c(s5)CCC6)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C31H26F2N4O4S/c32-21-14-20(23-3-2-6-29(35-23)41-16-30-36-25-4-1-5-27(25)42-30)22(33)11-18(21)13-28-34-24-8-7-17(31(38)39)12-26(24)37(28)15-19-9-10-40-19/h2-3,6-8,11-12,14,19H,1,4-5,9-10,13,15-16H2,(H,38,39)/t19-/m0/s1
InChIKeyRMPCSNRHZIWPBB-IBGZPJMESA-N
MW588.64 g/mol
LogP5.98
Rot. Bonds9

About 2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166087847) has the molecular formula C31H26F2N4O4S and a molecular weight of 588.64 g/mol. Its IUPAC name is 2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID166087847
Molecular FormulaC31H26F2N4O4S
Molecular Weight588.64 g/mol
Exact Mass588.16
IUPAC Name2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5nc6c(s5)CCC6)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C31H26F2N4O4S/c32-21-14-20(23-3-2-6-29(35-23)41-16-30-36-25-4-1-5-27(25)42-30)22(33)11-18(21)13-28-34-24-8-7-17(31(38)39)12-26(24)37(28)15-19-9-10-40-19/h2-3,6-8,11-12,14,19H,1,4-5,9-10,13,15-16H2,(H,38,39)/t19-/m0/s1
InChIKeyRMPCSNRHZIWPBB-IBGZPJMESA-N
XLogP5.98
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524640
2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166088620
2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166087677
2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166087578
2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524514
2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524284
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155190764
2-[[4-[6-[(2-carbamoyl-1,3-thiazol-4-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166088358
2-[[2,5-difluoro-4-[6-[[5-[(1-methylcyclopropyl)methoxy]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524402
2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524444
2-[[2,5-difluoro-4-[6-[(5-methoxy-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524730
2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166087454

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166087847) is 2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-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-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-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(OCc5nc6c(s5)CCC6)n4)cc3F)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is RMPCSNRHZIWPBB-IBGZPJMESA-N. The full InChI is InChI=1S/C31H26F2N4O4S/c32-21-14-20(23-3-2-6-29(35-23)41-16-30-36-25-4-1-5-27(25)42-30)22(33)11-18(21)13-28-34-24-8-7-17(31(38)39)12-26(24)37(28)15-19-9-10-40-19/h2-3,6-8,11-12,14,19H,1,4-5,9-10,13,15-16H2,(H,38,39)/t19-/m0/s1.
What are the key properties of 2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 588.64 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).