2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H32FN5O4S — CID 175522665

IUPAC2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(CSCc2cccc(OC3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C32H32FN5O4S/c33-27-14-21(16-34)4-5-23(27)19-43-20-24-2-1-3-31(35-24)42-25-8-11-37(12-9-25)18-30-36-28-7-6-22(32(39)40)15-29(28)38(30)17-26-10-13-41-26/h1-7,14-15,25-26H,8-13,17-20H2,(H,39,40)/t26-/m0/s1
InChIKeyUSSRLCCZAIEBJU-SANMLTNESA-N
MW601.70 g/mol
LogP5.41
Rot. Bonds11

About 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175522665) has the molecular formula C32H32FN5O4S and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID175522665
Molecular FormulaC32H32FN5O4S
Molecular Weight601.70 g/mol
Exact Mass601.22
IUPAC Name2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(CSCc2cccc(OC3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C32H32FN5O4S/c33-27-14-21(16-34)4-5-23(27)19-43-20-24-2-1-3-31(35-24)42-25-8-11-37(12-9-25)18-30-36-28-7-6-22(32(39)40)15-29(28)38(30)17-26-10-13-41-26/h1-7,14-15,25-26H,8-13,17-20H2,(H,39,40)/t26-/m0/s1
InChIKeyUSSRLCCZAIEBJU-SANMLTNESA-N
XLogP5.41
TPSA113.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175522697
methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
CID 175522646
2-[[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170938627
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611115
2-[[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 170938410
2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175377109
2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167003246
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175640009
methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175522660
2-[[4-[6-[(4-cyano-2-fluorophenyl)methylamino]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 163230769
2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid
CID 167494336
2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid
CID 175853515

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 175522665) is 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(CSCc2cccc(OC3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.
What is the InChIKey of 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is USSRLCCZAIEBJU-SANMLTNESA-N. The full InChI is InChI=1S/C32H32FN5O4S/c33-27-14-21(16-34)4-5-23(27)19-43-20-24-2-1-3-31(35-24)42-25-8-11-37(12-9-25)18-30-36-28-7-6-22(32(39)40)15-29(28)38(30)17-26-10-13-41-26/h1-7,14-15,25-26H,8-13,17-20H2,(H,39,40)/t26-/m0/s1.
What are the key properties of 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 601.70 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175522665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).