tert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C34H40F3N5O5 — CID 10233328

IUPACtert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIInChI=1S/C34H40F3N5O5/c1-33(2,3)47-32(45)40-17-14-27-26(20-40)31(22-8-10-23(11-9-22)34(35,36)37)38-41(27)19-25(43)18-39-15-12-24(13-16-39)42-28-6-4-5-7-29(28)46-21-30(42)44/h4-11,24-25,43H,12-21H2,1-3H3
InChIKeyJGSIEANYYGCVKS-UHFFFAOYSA-N
MW655.72 g/mol
LogP5.11
Rot. Bonds6

About tert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 10233328) has the molecular formula C34H40F3N5O5 and a molecular weight of 655.72 g/mol. Its IUPAC name is tert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID10233328
Molecular FormulaC34H40F3N5O5
Molecular Weight655.72 g/mol
Exact Mass655.30
IUPAC Nametert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIInChI=1S/C34H40F3N5O5/c1-33(2,3)47-32(45)40-17-14-27-26(20-40)31(22-8-10-23(11-9-22)34(35,36)37)38-41(27)19-25(43)18-39-15-12-24(13-16-39)42-28-6-4-5-7-29(28)46-21-30(42)44/h4-11,24-25,43H,12-21H2,1-3H3
InChIKeyJGSIEANYYGCVKS-UHFFFAOYSA-N
XLogP5.11
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.72
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 10233328) is tert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1.
What is the InChIKey of tert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is JGSIEANYYGCVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N5O5/c1-33(2,3)47-32(45)40-17-14-27-26(20-40)31(22-8-10-23(11-9-22)34(35,36)37)38-41(27)19-25(43)18-39-15-12-24(13-16-39)42-28-6-4-5-7-29(28)46-21-30(42)44/h4-11,24-25,43H,12-21H2,1-3H3.
What are the key properties of tert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 655.72 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-hydroxy-3-[4-(3-oxo-1,4-benzoxazin-4-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 10233328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).