methyl 6-[3-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate

C37H37F2N7O7 — CID 166883732

IUPACmethyl 6-[3-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]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)CCC3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)cc2[nH]c(NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C37H37F2N7O7/c1-37(2,3)53-36(51)44-35-42-26-15-18(14-24(30(26)43-35)34(50)52-4)20-9-7-10-25(29(20)39)41-33(49)23-16-19(38)12-13-21(23)28(47)17-46-27-11-6-5-8-22(27)31(45-46)32(40)48/h5-11,14-15,19,21,23H,12-13,16-17H2,1-4H3,(H2,40,48)(H,41,49)(H2,42,43,44,51)/t19-,21?,23+/m0/s1
InChIKeyQVEJNQVPJDJMHQ-AVAATZNPSA-N
MW729.74 g/mol
LogP5.91
Rot. Bonds9

About methyl 6-[3-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate

methyl 6-[3-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate (PubChem CID 166883732) has the molecular formula C37H37F2N7O7 and a molecular weight of 729.74 g/mol. Its IUPAC name is methyl 6-[3-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate
PubChem CID166883732
Molecular FormulaC37H37F2N7O7
Molecular Weight729.74 g/mol
Exact Mass729.27
IUPAC Namemethyl 6-[3-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]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)CCC3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)cc2[nH]c(NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C37H37F2N7O7/c1-37(2,3)53-36(51)44-35-42-26-15-18(14-24(30(26)43-35)34(50)52-4)20-9-7-10-25(29(20)39)41-33(49)23-16-19(38)12-13-21(23)28(47)17-46-27-11-6-5-8-22(27)31(45-46)32(40)48/h5-11,14-15,19,21,23H,12-13,16-17H2,1-4H3,(H2,40,48)(H,41,49)(H2,42,43,44,51)/t19-,21?,23+/m0/s1
InChIKeyQVEJNQVPJDJMHQ-AVAATZNPSA-N
XLogP5.91
TPSA200.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.74
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl 6-[3-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]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-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 6-[3-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate (CID 166883732) is methyl 6-[3-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 6-[3-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 6-[3-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]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)CCC3C(=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-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate?
The InChIKey is QVEJNQVPJDJMHQ-AVAATZNPSA-N. The full InChI is InChI=1S/C37H37F2N7O7/c1-37(2,3)53-36(51)44-35-42-26-15-18(14-24(30(26)43-35)34(50)52-4)20-9-7-10-25(29(20)39)41-33(49)23-16-19(38)12-13-21(23)28(47)17-46-27-11-6-5-8-22(27)31(45-46)32(40)48/h5-11,14-15,19,21,23H,12-13,16-17H2,1-4H3,(H2,40,48)(H,41,49)(H2,42,43,44,51)/t19-,21?,23+/m0/s1.
What are the key properties of methyl 6-[3-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate?
methyl 6-[3-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate has a molecular weight of 729.74 g/mol, XLogP of 5.91, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[(1R,5S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-5-fluorocyclohexanecarbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 166883732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).