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

C34H32FN5O3 — CID 175640014

IUPAC2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(Cn2ccc3c(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)cccc32)c(F)c1
InChIInChI=1S/C34H32FN5O3/c35-29-16-22(18-36)4-5-25(29)19-39-14-10-28-27(2-1-3-31(28)39)23-8-12-38(13-9-23)21-33-37-30-7-6-24(34(41)42)17-32(30)40(33)20-26-11-15-43-26/h1-7,10,14,16-17,23,26H,8-9,11-13,15,19-21H2,(H,41,42)/t26-/m0/s1
InChIKeyDXXRIOYXUOTKCM-SANMLTNESA-N
MW577.66 g/mol
LogP5.92
Rot. Bonds8

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

2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175640014) has the molecular formula C34H32FN5O3 and a molecular weight of 577.66 g/mol. Its IUPAC name is 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID175640014
Molecular FormulaC34H32FN5O3
Molecular Weight577.66 g/mol
Exact Mass577.25
IUPAC Name2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(Cn2ccc3c(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)cccc32)c(F)c1
InChIInChI=1S/C34H32FN5O3/c35-29-16-22(18-36)4-5-25(29)19-39-14-10-28-27(2-1-3-31(28)39)23-8-12-38(13-9-23)21-33-37-30-7-6-24(34(41)42)17-32(30)40(33)20-26-11-15-43-26/h1-7,10,14,16-17,23,26H,8-9,11-13,15,19-21H2,(H,41,42)/t26-/m0/s1
InChIKeyDXXRIOYXUOTKCM-SANMLTNESA-N
XLogP5.92
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(9-Ethyl-6-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
CID 90202558
Naperiglipron
CID 155433819
4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
2-(9-Ethyl-9H-carbazol-3-yl)-1-(2-methoxyethyl)-1H-benzimidazole-5-carboxylic acid
CID 74762651
1-(Cyclopropylmethyl)-2-[9-(2-methoxyethyl)carbazol-3-yl]benzimidazole-5-carboxylic acid
CID 76281455
2-(9-Ethyl-9H-carbazol-3-yl)-1-(tetrahydrofuran-2-ylmethyl)-1H-benzimidazole-5-carboxylic acid
CID 90202290
2-(9-Ethyl-9H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methyl-1H-benzimidazole-5-carboxylic acid
CID 90202404
2-(9-Ethyl-9H-carbazol-3-yl)-6-fluoro-1-(2-methoxyethyl)-1H-benzimidazole-5-carboxylic acid
CID 90202545
2-(9-Ethyl-9H-carbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)-1H-benzimidazole-5-carboxylic acid
CID 90202587
2-(9-Ethyl-9H-carbazol-3-yl)-1-(oxetan-2-ylmethyl)-1H-benzimidazole-5-carboxylic acid
CID 90202594
2-(9-Ethyl-9H-carbazol-3-yl)-1-(2-methoxyethyl)-6-methyl-1H-benzimidazole-5-carboxylic acid
CID 90202748
2-(9-Ethyl-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
CID 129161002

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 175640014) is 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(Cn2ccc3c(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)cccc32)c(F)c1.
What is the InChIKey of 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is DXXRIOYXUOTKCM-SANMLTNESA-N. The full InChI is InChI=1S/C34H32FN5O3/c35-29-16-22(18-36)4-5-25(29)19-39-14-10-28-27(2-1-3-31(28)39)23-8-12-38(13-9-23)21-33-37-30-7-6-24(34(41)42)17-32(30)40(33)20-26-11-15-43-26/h1-7,10,14,16-17,23,26H,8-9,11-13,15,19-21H2,(H,41,42)/t26-/m0/s1.
What are the key properties of 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 577.66 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175640014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).