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

C31H39F2N3O4 — CID 155727993

IUPACtert-butyl (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(CCCOCc3ccccc3)OCc3ccccc3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H39F2N3O4/c1-22-18-26-25(19-36(22)29(37)40-30(2,3)4)28(35-34-26)31(32,33)27(39-21-24-14-9-6-10-15-24)16-11-17-38-20-23-12-7-5-8-13-23/h5-10,12-15,22,27H,11,16-21H2,1-4H3,(H,34,35)/t22-,27?/m1/s1
InChIKeyZCWAGFKFZCGUCU-XVPAFAEQSA-N
MW555.67 g/mol
LogP6.77
Rot. Bonds11

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

tert-butyl (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155727993) has the molecular formula C31H39F2N3O4 and a molecular weight of 555.67 g/mol. Its IUPAC name is tert-butyl (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID155727993
Molecular FormulaC31H39F2N3O4
Molecular Weight555.67 g/mol
Exact Mass555.29
IUPAC Nametert-butyl (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(CCCOCc3ccccc3)OCc3ccccc3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H39F2N3O4/c1-22-18-26-25(19-36(22)29(37)40-30(2,3)4)28(35-34-26)31(32,33)27(39-21-24-14-9-6-10-15-24)16-11-17-38-20-23-12-7-5-8-13-23/h5-10,12-15,22,27H,11,16-21H2,1-4H3,(H,34,35)/t22-,27?/m1/s1
InChIKeyZCWAGFKFZCGUCU-XVPAFAEQSA-N
XLogP6.77
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(+/-)-tert-Butyl 4-((1-(3-methyl-5-(trifluoromethyl)-1H-indazol-7-yl)ethoxy)methyl)-4-phenylpiperidine-1-carboxylate
CID 57546224
4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 67403914
3-{(Tert-butoxycarbonyl)(tetrahydro-2H-pyran-4-yl)amino}methyl-5-(3,5-difluorophenyl)-4-methoxymethyl-1H-pyrazole
CID 68684475
Benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 141050549
(6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155341519
Benzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341548
(6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155343799
tert-butyl (6R)-3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-methylidenepentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155727933
tert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155727942
Benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155727964
Benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155727995
Tert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155727997

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 155727993) is tert-butyl (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-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-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is C[C@@H]1Cc2[nH]nc(C(F)(F)C(CCCOCc3ccccc3)OCc3ccccc3)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is ZCWAGFKFZCGUCU-XVPAFAEQSA-N. The full InChI is InChI=1S/C31H39F2N3O4/c1-22-18-26-25(19-36(22)29(37)40-30(2,3)4)28(35-34-26)31(32,33)27(39-21-24-14-9-6-10-15-24)16-11-17-38-20-23-12-7-5-8-13-23/h5-10,12-15,22,27H,11,16-21H2,1-4H3,(H,34,35)/t22-,27?/m1/s1.
What are the key properties of tert-butyl (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 555.67 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155727993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).