tert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C45H39F7N8O4 — CID 118955184

IUPACtert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(C#Cc2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)[nH]1
InChIInChI=1S/C45H39F7N8O4/c1-43(2,3)64-42(63)59-12-4-5-34(59)40-53-20-28(56-40)9-8-27-10-11-29(23-6-7-24-19-54-41(62)30(24)16-23)37(55-27)33(15-22-13-25(46)17-26(47)14-22)57-35(61)21-60-39-36(38(58-60)45(50,51)52)31-18-32(31)44(39,48)49/h6-7,10-11,13-14,16-17,20,31-34H,4-5,12,15,18-19,21H2,1-3H3,(H,53,56)(H,54,62)(H,57,61)/t31-,32+,33-,34?/m0/s1
InChIKeyMCUODHHNERGEKV-UYHYCKRPSA-N
MW888.84 g/mol
LogP7.99
Rot. Bonds8

About tert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 118955184) has the molecular formula C45H39F7N8O4 and a molecular weight of 888.84 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID118955184
Molecular FormulaC45H39F7N8O4
Molecular Weight888.84 g/mol
Exact Mass888.30
IUPAC Nametert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(C#Cc2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)[nH]1
InChIInChI=1S/C45H39F7N8O4/c1-43(2,3)64-42(63)59-12-4-5-34(59)40-53-20-28(56-40)9-8-27-10-11-29(23-6-7-24-19-54-41(62)30(24)16-23)37(55-27)33(15-22-13-25(46)17-26(47)14-22)57-35(61)21-60-39-36(38(58-60)45(50,51)52)31-18-32(31)44(39,48)49/h6-7,10-11,13-14,16-17,20,31-34H,4-5,12,15,18-19,21H2,1-3H3,(H,53,56)(H,54,62)(H,57,61)/t31-,32+,33-,34?/m0/s1
InChIKeyMCUODHHNERGEKV-UYHYCKRPSA-N
XLogP7.99
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.84
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 118955184) is tert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(C#Cc2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)[nH]1.
What is the InChIKey of tert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is MCUODHHNERGEKV-UYHYCKRPSA-N. The full InChI is InChI=1S/C45H39F7N8O4/c1-43(2,3)64-42(63)59-12-4-5-34(59)40-53-20-28(56-40)9-8-27-10-11-29(23-6-7-24-19-54-41(62)30(24)16-23)37(55-27)33(15-22-13-25(46)17-26(47)14-22)57-35(61)21-60-39-36(38(58-60)45(50,51)52)31-18-32(31)44(39,48)49/h6-7,10-11,13-14,16-17,20,31-34H,4-5,12,15,18-19,21H2,1-3H3,(H,53,56)(H,54,62)(H,57,61)/t31-,32+,33-,34?/m0/s1.
What are the key properties of tert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 888.84 g/mol, XLogP of 7.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[2-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118955184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).