tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C40H45ClF2N8O6 — CID 166474447

IUPACtert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOCCn1ncc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6[C@H]7CN(C(=O)OC(C)(C)C)C[C@@H]67)CC5)c(Cl)c4)n3C)c(F)c2F)c1C
InChIInChI=1S/C40H45ClF2N8O6/c1-22-27(18-45-51(22)15-16-56-6)24-9-10-26(34(43)33(24)42)31-19-44-35(47(31)5)36(52)46-23-7-8-25(30(41)17-23)37(53)48-11-13-49(14-12-48)38(54)32-28-20-50(21-29(28)32)39(55)57-40(2,3)4/h7-10,17-19,28-29,32H,11-16,20-21H2,1-6H3,(H,46,52)/t28-,29+,32?
InChIKeyMFEOAPIFMSHEJW-LSICZBSXSA-N
MW807.30 g/mol
LogP5.49
Rot. Bonds9

About tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 166474447) has the molecular formula C40H45ClF2N8O6 and a molecular weight of 807.30 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID166474447
Molecular FormulaC40H45ClF2N8O6
Molecular Weight807.30 g/mol
Exact Mass806.31
IUPAC Nametert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOCCn1ncc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6[C@H]7CN(C(=O)OC(C)(C)C)C[C@@H]67)CC5)c(Cl)c4)n3C)c(F)c2F)c1C
InChIInChI=1S/C40H45ClF2N8O6/c1-22-27(18-45-51(22)15-16-56-6)24-9-10-26(34(43)33(24)42)31-19-44-35(47(31)5)36(52)46-23-7-8-25(30(41)17-23)37(53)48-11-13-49(14-12-48)38(54)32-28-20-50(21-29(28)32)39(55)57-40(2,3)4/h7-10,17-19,28-29,32H,11-16,20-21H2,1-6H3,(H,46,52)/t28-,29+,32?
InChIKeyMFEOAPIFMSHEJW-LSICZBSXSA-N
XLogP5.49
TPSA144.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.30
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 166474447) is tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is COCCn1ncc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6[C@H]7CN(C(=O)OC(C)(C)C)C[C@@H]67)CC5)c(Cl)c4)n3C)c(F)c2F)c1C.
What is the InChIKey of tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is MFEOAPIFMSHEJW-LSICZBSXSA-N. The full InChI is InChI=1S/C40H45ClF2N8O6/c1-22-27(18-45-51(22)15-16-56-6)24-9-10-26(34(43)33(24)42)31-19-44-35(47(31)5)36(52)46-23-7-8-25(30(41)17-23)37(53)48-11-13-49(14-12-48)38(54)32-28-20-50(21-29(28)32)39(55)57-40(2,3)4/h7-10,17-19,28-29,32H,11-16,20-21H2,1-6H3,(H,46,52)/t28-,29+,32?.
What are the key properties of tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 807.30 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 166474447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).