tert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C39H42FN5O4 — CID 58384831

IUPACtert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc(C#Cc3ccc4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]c4c3)cc2F)C1
InChIInChI=1S/C39H42FN5O4/c1-38(2,3)48-36(46)44-31-16-23(31)18-33(44)30-15-25(20-41-30)26-11-9-21(13-27(26)40)7-8-22-10-12-28-29(14-22)43-35(42-28)34-19-24-17-32(24)45(34)37(47)49-39(4,5)6/h9-14,20,23-24,31-34H,15-19H2,1-6H3,(H,42,43)/t23-,24-,31-,32-,33+,34+/m1/s1
InChIKeyYHVURBBFHMLLBW-DLKACNDSSA-N
MW663.79 g/mol
LogP7.76
Rot. Bonds3

About tert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58384831) has the molecular formula C39H42FN5O4 and a molecular weight of 663.79 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58384831
Molecular FormulaC39H42FN5O4
Molecular Weight663.79 g/mol
Exact Mass663.32
IUPAC Nametert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc(C#Cc3ccc4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]c4c3)cc2F)C1
InChIInChI=1S/C39H42FN5O4/c1-38(2,3)48-36(46)44-31-16-23(31)18-33(44)30-15-25(20-41-30)26-11-9-21(13-27(26)40)7-8-22-10-12-28-29(14-22)43-35(42-28)34-19-24-17-32(24)45(34)37(47)49-39(4,5)6/h9-14,20,23-24,31-34H,15-19H2,1-6H3,(H,42,43)/t23-,24-,31-,32-,33+,34+/m1/s1
InChIKeyYHVURBBFHMLLBW-DLKACNDSSA-N
XLogP7.76
TPSA100.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.79
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58384831) is tert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc(C#Cc3ccc4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]c4c3)cc2F)C1.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is YHVURBBFHMLLBW-DLKACNDSSA-N. The full InChI is InChI=1S/C39H42FN5O4/c1-38(2,3)48-36(46)44-31-16-23(31)18-33(44)30-15-25(20-41-30)26-11-9-21(13-27(26)40)7-8-22-10-12-28-29(14-22)43-35(42-28)34-19-24-17-32(24)45(34)37(47)49-39(4,5)6/h9-14,20,23-24,31-34H,15-19H2,1-6H3,(H,42,43)/t23-,24-,31-,32-,33+,34+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 663.79 g/mol, XLogP of 7.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[4-[2-fluoro-4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58384831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).