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

C18H29F2N3O6S — CID 155361648

IUPACtert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCOS(C)(=O)=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29F2N3O6S/c1-11-9-13-12(10-23(11)16(25)29-17(2,3)4)15(22-21-13)18(19,20)14(24)7-6-8-28-30(5,26)27/h11,14,24H,6-10H2,1-5H3,(H,21,22)/t11-,14?/m1/s1
InChIKeyGFKNXEWPBDLKBR-YNODCEANSA-N
MW453.51 g/mol
LogP2.30
Rot. Bonds7

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

tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155361648) has the molecular formula C18H29F2N3O6S and a molecular weight of 453.51 g/mol. Its IUPAC name is tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-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-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID155361648
Molecular FormulaC18H29F2N3O6S
Molecular Weight453.51 g/mol
Exact Mass453.17
IUPAC Nametert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCOS(C)(=O)=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29F2N3O6S/c1-11-9-13-12(10-23(11)16(25)29-17(2,3)4)15(22-21-13)18(19,20)14(24)7-6-8-28-30(5,26)27/h11,14,24H,6-10H2,1-5H3,(H,21,22)/t11-,14?/m1/s1
InChIKeyGFKNXEWPBDLKBR-YNODCEANSA-N
XLogP2.30
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[1,1-Difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155341388
(6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155341506
Tert-butyl 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341533
(6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155341547
Tert-butyl 3-(1,1-difluoro-3-methylidene-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341598
tert-butyl (6R)-3-(1,1-difluoro-3-methylidene-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341599
Tert-butyl 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341727
tert-butyl (6R)-3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155343773
(6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155344139
Tert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155359353
tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155359436
tert-butyl (6R)-3-(1,1-difluoro-5-hydroxy-3-methylene-pentyl)-6-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155727940

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-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-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 155361648) is tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-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-methylsulfonyloxypentyl)-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-methylsulfonyloxypentyl)-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)CCCOS(C)(=O)=O)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is GFKNXEWPBDLKBR-YNODCEANSA-N. The full InChI is InChI=1S/C18H29F2N3O6S/c1-11-9-13-12(10-23(11)16(25)29-17(2,3)4)15(22-21-13)18(19,20)14(24)7-6-8-28-30(5,26)27/h11,14,24H,6-10H2,1-5H3,(H,21,22)/t11-,14?/m1/s1.
What are the key properties of tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 453.51 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155361648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).