tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C24H33F2N3O4 — CID 155731870

IUPACtert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCOCc3ccccc3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33F2N3O4/c1-16-13-19-18(14-29(16)22(31)33-23(2,3)4)21(28-27-19)24(25,26)20(30)11-8-12-32-15-17-9-6-5-7-10-17/h5-7,9-10,16,20,30H,8,11-15H2,1-4H3,(H,27,28)/t16-,20?/m1/s1
InChIKeyXDXXOACTDZXCLF-QRIPLOBPSA-N
MW465.54 g/mol
LogP4.54
Rot. Bonds8

About tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155731870) has the molecular formula C24H33F2N3O4 and a molecular weight of 465.54 g/mol. Its IUPAC name is tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID155731870
Molecular FormulaC24H33F2N3O4
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Nametert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCOCc3ccccc3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33F2N3O4/c1-16-13-19-18(14-29(16)22(31)33-23(2,3)4)21(28-27-19)24(25,26)20(30)11-8-12-32-15-17-9-6-5-7-10-17/h5-7,9-10,16,20,30H,8,11-15H2,1-4H3,(H,27,28)/t16-,20?/m1/s1
InChIKeyXDXXOACTDZXCLF-QRIPLOBPSA-N
XLogP4.54
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 155731870) is tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is C[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCOCc3ccccc3)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is XDXXOACTDZXCLF-QRIPLOBPSA-N. The full InChI is InChI=1S/C24H33F2N3O4/c1-16-13-19-18(14-29(16)22(31)33-23(2,3)4)21(28-27-19)24(25,26)20(30)11-8-12-32-15-17-9-6-5-7-10-17/h5-7,9-10,16,20,30H,8,11-15H2,1-4H3,(H,27,28)/t16-,20?/m1/s1.
What are the key properties of tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 465.54 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155731870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).