6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid

C31H25F2N5O5 — CID 159998358

IUPAC6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3cc(C(=O)O)c4nc[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C31H25F2N5O5/c1-16(39)29-21-6-2-3-8-24(21)38(36-29)14-27(41)37-13-19(32)12-25(37)26(40)11-17-5-4-7-20(28(17)33)18-9-22(31(42)43)30-23(10-18)34-15-35-30/h2-10,15,19,25H,11-14H2,1H3,(H,34,35)(H,42,43)/t19-,25+/m1/s1
InChIKeyCAMJLGXMMBVLRI-CLOONOSVSA-N
MW585.57 g/mol
LogP4.37
Rot. Bonds8

About 6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid

6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 159998358) has the molecular formula C31H25F2N5O5 and a molecular weight of 585.57 g/mol. Its IUPAC name is 6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID159998358
Molecular FormulaC31H25F2N5O5
Molecular Weight585.57 g/mol
Exact Mass585.18
IUPAC Name6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3cc(C(=O)O)c4nc[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C31H25F2N5O5/c1-16(39)29-21-6-2-3-8-24(21)38(36-29)14-27(41)37-13-19(32)12-25(37)26(40)11-17-5-4-7-20(28(17)33)18-9-22(31(42)43)30-23(10-18)34-15-35-30/h2-10,15,19,25H,11-14H2,1H3,(H,34,35)(H,42,43)/t19-,25+/m1/s1
InChIKeyCAMJLGXMMBVLRI-CLOONOSVSA-N
XLogP4.37
TPSA138.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.57
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid with MolForge

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Related Compounds

US8785489, 4-[({[1-methyl-5-(2-pyrimidin-4-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 86766582
US8785489, 4-[({[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 45377005
6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
CID 46947751
6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
CID 46947752
2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 58073798
6-methyl-2-[4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
CID 77404410
US10807952, Cmp No. 76
CID 126622663
US10807952, Cmp No. 10
CID 135221604
US10807952, Cmp No. 6
CID 135221619
US10807952, Cmp No. 80
CID 135221700
1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid
CID 162647925
US10807952, Cmp No. 77
CID 126622636

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid (CID 159998358) is 6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3cc(C(=O)O)c4nc[nH]c4c3)c2F)c2ccccc12.
What is the InChIKey of 6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is CAMJLGXMMBVLRI-CLOONOSVSA-N. The full InChI is InChI=1S/C31H25F2N5O5/c1-16(39)29-21-6-2-3-8-24(21)38(36-29)14-27(41)37-13-19(32)12-25(37)26(40)11-17-5-4-7-20(28(17)33)18-9-22(31(42)43)30-23(10-18)34-15-35-30/h2-10,15,19,25H,11-14H2,1H3,(H,34,35)(H,42,43)/t19-,25+/m1/s1.
What are the key properties of 6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 585.57 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 159998358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).