5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

C31H44F2N4O7 — CID 155366446

IUPAC5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c2c(nn1CCN(C(=O)OC(C)(C)C)C(C)c1ccc(OC(F)F)cc1)C[C@@H](C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C31H44F2N4O7/c1-10-41-26(38)25-23-18-36(29(40)44-31(7,8)9)19(2)17-24(23)34-37(25)16-15-35(28(39)43-30(4,5)6)20(3)21-11-13-22(14-12-21)42-27(32)33/h11-14,19-20,27H,10,15-18H2,1-9H3/t19-,20?/m1/s1
InChIKeyLHRMZDUWHDNXIW-FIWHBWSRSA-N
MW622.71 g/mol
LogP6.34
Rot. Bonds9

About 5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (PubChem CID 155366446) has the molecular formula C31H44F2N4O7 and a molecular weight of 622.71 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
PubChem CID155366446
Molecular FormulaC31H44F2N4O7
Molecular Weight622.71 g/mol
Exact Mass622.32
IUPAC Name5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c2c(nn1CCN(C(=O)OC(C)(C)C)C(C)c1ccc(OC(F)F)cc1)C[C@@H](C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C31H44F2N4O7/c1-10-41-26(38)25-23-18-36(29(40)44-31(7,8)9)19(2)17-24(23)34-37(25)16-15-35(28(39)43-30(4,5)6)20(3)21-11-13-22(14-12-21)42-27(32)33/h11-14,19-20,27H,10,15-18H2,1-9H3/t19-,20?/m1/s1
InChIKeyLHRMZDUWHDNXIW-FIWHBWSRSA-N
XLogP6.34
TPSA112.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (CID 155366446) is 5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is CCOC(=O)c1c2c(nn1CCN(C(=O)OC(C)(C)C)C(C)c1ccc(OC(F)F)cc1)C[C@@H](C)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The InChIKey is LHRMZDUWHDNXIW-FIWHBWSRSA-N. The full InChI is InChI=1S/C31H44F2N4O7/c1-10-41-26(38)25-23-18-36(29(40)44-31(7,8)9)19(2)17-24(23)34-37(25)16-15-35(28(39)43-30(4,5)6)20(3)21-11-13-22(14-12-21)42-27(32)33/h11-14,19-20,27H,10,15-18H2,1-9H3/t19-,20?/m1/s1.
What are the key properties of 5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate has a molecular weight of 622.71 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl (6R)-2-[2-[1-[4-(difluoromethoxy)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 155366446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).