[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid

C47H47F3N12O7 — CID 87307132

IUPAC[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid
SMILESCCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)c6n[nH]c7ccccc67)[nH]5)ccc4n3)cc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C45H46N12O5.C2HF3O2/c1-3-25(2)40(62-45(46)61)44(60)57-19-7-11-37(57)42-48-22-34(52-42)27-14-12-26(13-15-27)33-21-47-32-20-28(16-17-31(32)51-33)35-23-49-41(53-35)36-10-6-18-56(36)38(58)24-50-43(59)39-29-8-4-5-9-30(29)54-55-39;3-2(4,5)1(6)7/h4-5,8-9,12-17,20-23,25,36-37,40H,3,6-7,10-11,18-19,24H2,1-2H3,(H2,46,61)(H,48,52)(H,49,53)(H,50,59)(H,54,55);(H,6,7)/t25?,36-,37-,40-;/m0./s1
InChIKeyZCZXASOHRXVLOA-OBLJNQOPSA-N
MW948.96 g/mol
LogP6.85
Rot. Bonds12

About [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid

[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid (PubChem CID 87307132) has the molecular formula C47H47F3N12O7 and a molecular weight of 948.96 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid
PubChem CID87307132
Molecular FormulaC47H47F3N12O7
Molecular Weight948.96 g/mol
Exact Mass948.36
IUPAC Name[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid
SMILESCCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)c6n[nH]c7ccccc67)[nH]5)ccc4n3)cc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C45H46N12O5.C2HF3O2/c1-3-25(2)40(62-45(46)61)44(60)57-19-7-11-37(57)42-48-22-34(52-42)27-14-12-26(13-15-27)33-21-47-32-20-28(16-17-31(32)51-33)35-23-49-41(53-35)36-10-6-18-56(36)38(58)24-50-43(59)39-29-8-4-5-9-30(29)54-55-39;3-2(4,5)1(6)7/h4-5,8-9,12-17,20-23,25,36-37,40H,3,6-7,10-11,18-19,24H2,1-2H3,(H2,46,61)(H,48,52)(H,49,53)(H,50,59)(H,54,55);(H,6,7)/t25?,36-,37-,40-;/m0./s1
InChIKeyZCZXASOHRXVLOA-OBLJNQOPSA-N
XLogP6.85
TPSA271.16 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500948.96
LogP ≤ 56.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid (CID 87307132) is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid is CCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)c6n[nH]c7ccccc67)[nH]5)ccc4n3)cc2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is ZCZXASOHRXVLOA-OBLJNQOPSA-N. The full InChI is InChI=1S/C45H46N12O5.C2HF3O2/c1-3-25(2)40(62-45(46)61)44(60)57-19-7-11-37(57)42-48-22-34(52-42)27-14-12-26(13-15-27)33-21-47-32-20-28(16-17-31(32)51-33)35-23-49-41(53-35)36-10-6-18-56(36)38(58)24-50-43(59)39-29-8-4-5-9-30(29)54-55-39;3-2(4,5)1(6)7/h4-5,8-9,12-17,20-23,25,36-37,40H,3,6-7,10-11,18-19,24H2,1-2H3,(H2,46,61)(H,48,52)(H,49,53)(H,50,59)(H,54,55);(H,6,7)/t25?,36-,37-,40-;/m0./s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid?
[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 948.96 g/mol, XLogP of 6.85, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87307132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).