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

C30H24F2N6O5 — CID 135221700

IUPAC6-[3-[[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(C(=O)O)c4nc[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C30H24F2N6O5/c1-15(39)27-19-5-2-3-8-23(19)38(36-27)13-25(40)37-12-17(31)11-24(37)29(41)35-21-7-4-6-18(26(21)32)16-9-20(30(42)43)28-22(10-16)33-14-34-28/h2-10,14,17,24H,11-13H2,1H3,(H,33,34)(H,35,41)(H,42,43)/t17-,24+/m1/s1
InChIKeyXNZOFUVZFGMWHL-OSPHWJPCSA-N
MW586.56 g/mol
LogP4.20
Rot. Bonds7

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

6-[3-[[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 135221700) has the molecular formula C30H24F2N6O5 and a molecular weight of 586.56 g/mol. Its IUPAC name is 6-[3-[[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID135221700
Molecular FormulaC30H24F2N6O5
Molecular Weight586.56 g/mol
Exact Mass586.18
IUPAC Name6-[3-[[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(C(=O)O)c4nc[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C30H24F2N6O5/c1-15(39)27-19-5-2-3-8-23(19)38(36-27)13-25(40)37-12-17(31)11-24(37)29(41)35-21-7-4-6-18(26(21)32)16-9-20(30(42)43)28-22(10-16)33-14-34-28/h2-10,14,17,24H,11-13H2,1H3,(H,33,34)(H,35,41)(H,42,43)/t17-,24+/m1/s1
InChIKeyXNZOFUVZFGMWHL-OSPHWJPCSA-N
XLogP4.20
TPSA150.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.56
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-[3-[[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid (CID 135221700) is 6-[3-[[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-[3-[[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-[3-[[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(C(=O)O)c4nc[nH]c4c3)c2F)c2ccccc12.
What is the InChIKey of 6-[3-[[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is XNZOFUVZFGMWHL-OSPHWJPCSA-N. The full InChI is InChI=1S/C30H24F2N6O5/c1-15(39)27-19-5-2-3-8-23(19)38(36-27)13-25(40)37-12-17(31)11-24(37)29(41)35-21-7-4-6-18(26(21)32)16-9-20(30(42)43)28-22(10-16)33-14-34-28/h2-10,14,17,24H,11-13H2,1H3,(H,33,34)(H,35,41)(H,42,43)/t17-,24+/m1/s1.
What are the key properties of 6-[3-[[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
6-[3-[[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 586.56 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 135221700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).