methyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate

C30H26F2N8O5 — CID 126622663

IUPACmethyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)cc2[nH]c(N)nc12
InChIInChI=1S/C30H26F2N8O5/c1-45-29(44)18-9-14(10-20-25(18)37-30(34)36-20)16-6-4-7-19(24(16)32)35-28(43)22-11-15(31)12-39(22)23(41)13-40-21-8-3-2-5-17(21)26(38-40)27(33)42/h2-10,15,22H,11-13H2,1H3,(H2,33,42)(H,35,43)(H3,34,36,37)/t15-,22+/m1/s1
InChIKeyQMXSONBAUNRNHL-QRQCRPRQSA-N
MW616.59 g/mol
LogP2.76
Rot. Bonds7

About methyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate

methyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate (PubChem CID 126622663) has the molecular formula C30H26F2N8O5 and a molecular weight of 616.59 g/mol. Its IUPAC name is methyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate
PubChem CID126622663
Molecular FormulaC30H26F2N8O5
Molecular Weight616.59 g/mol
Exact Mass616.20
IUPAC Namemethyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)cc2[nH]c(N)nc12
InChIInChI=1S/C30H26F2N8O5/c1-45-29(44)18-9-14(10-20-25(18)37-30(34)36-20)16-6-4-7-19(24(16)32)35-28(43)22-11-15(31)12-39(22)23(41)13-40-21-8-3-2-5-17(21)26(38-40)27(33)42/h2-10,15,22H,11-13H2,1H3,(H2,33,42)(H,35,43)(H3,34,36,37)/t15-,22+/m1/s1
InChIKeyQMXSONBAUNRNHL-QRQCRPRQSA-N
XLogP2.76
TPSA191.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.59
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate 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 methyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate (CID 126622663) is methyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)cc2[nH]c(N)nc12.
What is the InChIKey of methyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is QMXSONBAUNRNHL-QRQCRPRQSA-N. The full InChI is InChI=1S/C30H26F2N8O5/c1-45-29(44)18-9-14(10-20-25(18)37-30(34)36-20)16-6-4-7-19(24(16)32)35-28(43)22-11-15(31)12-39(22)23(41)13-40-21-8-3-2-5-17(21)26(38-40)27(33)42/h2-10,15,22H,11-13H2,1H3,(H2,33,42)(H,35,43)(H3,34,36,37)/t15-,22+/m1/s1.
What are the key properties of methyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate?
methyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 616.59 g/mol, XLogP of 2.76, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 126622663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).