methyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid

C48H46F5N9O8 — CID 88879861

IUPACmethyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2cnc4cc(-c5ccc(-c6cnc([C@@H]7CC(F)(F)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)ccc4c2)[nH]1)C3.O=C(O)C(F)(F)F
InChIInChI=1S/C46H45F2N9O6.C2HF3O2/c1-24(2)38(55-45(61)63-4)43(59)56-23-46(47,48)19-37(56)41-51-21-34(52-41)26-10-8-25(9-11-26)28-12-13-29-16-31(20-49-33(29)17-28)35-22-50-40(53-35)36-18-30-7-5-6-27-14-15-32(54-44(60)62-3)42(58)57(36)39(27)30;3-2(4,5)1(6)7/h5-13,16-17,20-22,24,32,36-38H,14-15,18-19,23H2,1-4H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61);(H,6,7)/t32-,36-,37-,38-;/m0./s1
InChIKeyKJDOAXNJACOSNJ-DCUWGJAQSA-N
MW971.94 g/mol
LogP7.91
Rot. Bonds9

About methyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid

methyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 88879861) has the molecular formula C48H46F5N9O8 and a molecular weight of 971.94 g/mol. Its IUPAC name is methyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID88879861
Molecular FormulaC48H46F5N9O8
Molecular Weight971.94 g/mol
Exact Mass971.34
IUPAC Namemethyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2cnc4cc(-c5ccc(-c6cnc([C@@H]7CC(F)(F)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)ccc4c2)[nH]1)C3.O=C(O)C(F)(F)F
InChIInChI=1S/C46H45F2N9O6.C2HF3O2/c1-24(2)38(55-45(61)63-4)43(59)56-23-46(47,48)19-37(56)41-51-21-34(52-41)26-10-8-25(9-11-26)28-12-13-29-16-31(20-49-33(29)17-28)35-22-50-40(53-35)36-18-30-7-5-6-27-14-15-32(54-44(60)62-3)42(58)57(36)39(27)30;3-2(4,5)1(6)7/h5-13,16-17,20-22,24,32,36-38H,14-15,18-19,23H2,1-4H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61);(H,6,7)/t32-,36-,37-,38-;/m0./s1
InChIKeyKJDOAXNJACOSNJ-DCUWGJAQSA-N
XLogP7.91
TPSA224.83 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.94
LogP ≤ 57.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid (CID 88879861) is methyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid is COC(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2cnc4cc(-c5ccc(-c6cnc([C@@H]7CC(F)(F)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)ccc4c2)[nH]1)C3.O=C(O)C(F)(F)F.
What is the InChIKey of methyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is KJDOAXNJACOSNJ-DCUWGJAQSA-N. The full InChI is InChI=1S/C46H45F2N9O6.C2HF3O2/c1-24(2)38(55-45(61)63-4)43(59)56-23-46(47,48)19-37(56)41-51-21-34(52-41)26-10-8-25(9-11-26)28-12-13-29-16-31(20-49-33(29)17-28)35-22-50-40(53-35)36-18-30-7-5-6-27-14-15-32(54-44(60)62-3)42(58)57(36)39(27)30;3-2(4,5)1(6)7/h5-13,16-17,20-22,24,32,36-38H,14-15,18-19,23H2,1-4H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61);(H,6,7)/t32-,36-,37-,38-;/m0./s1.
What are the key properties of methyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid?
methyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 971.94 g/mol, XLogP of 7.91, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,11S)-2-[5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88879861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).