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

C35H34F2N8O7 — CID 126622683

IUPACmethyl 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-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(NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C35H34F2N8O7/c1-35(2,3)52-34(50)42-33-40-23-13-17(12-21(28(23)41-33)32(49)51-4)19-9-7-10-22(27(19)37)39-31(48)25-14-18(36)15-44(25)26(46)16-45-24-11-6-5-8-20(24)29(43-45)30(38)47/h5-13,18,25H,14-16H2,1-4H3,(H2,38,47)(H,39,48)(H2,40,41,42,50)/t18-,25+/m1/s1
InChIKeyAUPKSWXMQJDLLC-CJAUYULYSA-N
MW716.70 g/mol
LogP4.53
Rot. Bonds8

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

methyl 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate (PubChem CID 126622683) has the molecular formula C35H34F2N8O7 and a molecular weight of 716.70 g/mol. Its IUPAC name is methyl 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate
PubChem CID126622683
Molecular FormulaC35H34F2N8O7
Molecular Weight716.70 g/mol
Exact Mass716.25
IUPAC Namemethyl 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-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(NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C35H34F2N8O7/c1-35(2,3)52-34(50)42-33-40-23-13-17(12-21(28(23)41-33)32(49)51-4)19-9-7-10-22(27(19)37)39-31(48)25-14-18(36)15-44(25)26(46)16-45-24-11-6-5-8-20(24)29(43-45)30(38)47/h5-13,18,25H,14-16H2,1-4H3,(H2,38,47)(H,39,48)(H2,40,41,42,50)/t18-,25+/m1/s1
InChIKeyAUPKSWXMQJDLLC-CJAUYULYSA-N
XLogP4.53
TPSA203.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.70
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate (CID 126622683) is methyl 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-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(NC(=O)OC(C)(C)C)nc12.
What is the InChIKey of methyl 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate?
The InChIKey is AUPKSWXMQJDLLC-CJAUYULYSA-N. The full InChI is InChI=1S/C35H34F2N8O7/c1-35(2,3)52-34(50)42-33-40-23-13-17(12-21(28(23)41-33)32(49)51-4)19-9-7-10-22(27(19)37)39-31(48)25-14-18(36)15-44(25)26(46)16-45-24-11-6-5-8-20(24)29(43-45)30(38)47/h5-13,18,25H,14-16H2,1-4H3,(H2,38,47)(H,39,48)(H2,40,41,42,50)/t18-,25+/m1/s1.
What are the key properties of methyl 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate?
methyl 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate has a molecular weight of 716.70 g/mol, XLogP of 4.53, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 126622683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).