ethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate

C38H49F2N5O6Si — CID 140815198

IUPACethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cccc(OC(F)F)c1[C@H]1C[C@@H](NC(=O)OC(C)(C)C)c2nc3ccc(-c4cnc(C(C)(C)O[Si](C)(C)C(C)(C)C)nc4)cc3n21
InChIInChI=1S/C38H49F2N5O6Si/c1-12-48-32(46)24-14-13-15-29(49-34(39)40)30(24)28-19-26(44-35(47)50-36(2,3)4)31-43-25-17-16-22(18-27(25)45(28)31)23-20-41-33(42-21-23)38(8,9)51-52(10,11)37(5,6)7/h13-18,20-21,26,28,34H,12,19H2,1-11H3,(H,44,47)/t26-,28-/m1/s1
InChIKeyCFDGQVGBHJGVOM-IXCJQBJRSA-N
MW737.92 g/mol
LogP9.09
Rot. Bonds10

About ethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate

ethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate (PubChem CID 140815198) has the molecular formula C38H49F2N5O6Si and a molecular weight of 737.92 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate
PubChem CID140815198
Molecular FormulaC38H49F2N5O6Si
Molecular Weight737.92 g/mol
Exact Mass737.34
IUPAC Nameethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cccc(OC(F)F)c1[C@H]1C[C@@H](NC(=O)OC(C)(C)C)c2nc3ccc(-c4cnc(C(C)(C)O[Si](C)(C)C(C)(C)C)nc4)cc3n21
InChIInChI=1S/C38H49F2N5O6Si/c1-12-48-32(46)24-14-13-15-29(49-34(39)40)30(24)28-19-26(44-35(47)50-36(2,3)4)31-43-25-17-16-22(18-27(25)45(28)31)23-20-41-33(42-21-23)38(8,9)51-52(10,11)37(5,6)7/h13-18,20-21,26,28,34H,12,19H2,1-11H3,(H,44,47)/t26-,28-/m1/s1
InChIKeyCFDGQVGBHJGVOM-IXCJQBJRSA-N
XLogP9.09
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.92
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate?
The IUPAC name of ethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate (CID 140815198) is ethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate is CCOC(=O)c1cccc(OC(F)F)c1[C@H]1C[C@@H](NC(=O)OC(C)(C)C)c2nc3ccc(-c4cnc(C(C)(C)O[Si](C)(C)C(C)(C)C)nc4)cc3n21.
What is the InChIKey of ethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate?
The InChIKey is CFDGQVGBHJGVOM-IXCJQBJRSA-N. The full InChI is InChI=1S/C38H49F2N5O6Si/c1-12-48-32(46)24-14-13-15-29(49-34(39)40)30(24)28-19-26(44-35(47)50-36(2,3)4)31-43-25-17-16-22(18-27(25)45(28)31)23-20-41-33(42-21-23)38(8,9)51-52(10,11)37(5,6)7/h13-18,20-21,26,28,34H,12,19H2,1-11H3,(H,44,47)/t26-,28-/m1/s1.
What are the key properties of ethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate?
ethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate has a molecular weight of 737.92 g/mol, XLogP of 9.09, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)benzoate is sourced from PubChem (CID 140815198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).