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

C14H21F2N3O6S — CID 155341547

IUPAC(6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCOS(C)(=O)=O)c2CN1C(=O)O
InChIInChI=1S/C14H21F2N3O6S/c1-8-6-10-9(7-19(8)13(21)22)12(18-17-10)14(15,16)11(20)4-3-5-25-26(2,23)24/h8,11,20H,3-7H2,1-2H3,(H,17,18)(H,21,22)/t8-,11?/m1/s1
InChIKeyPCYFLCJVYUEELG-RZZZFEHKSA-N
MW397.40 g/mol
LogP1.04
Rot. Bonds7

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

(6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 155341547) has the molecular formula C14H21F2N3O6S and a molecular weight of 397.40 g/mol. Its IUPAC name is (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID155341547
Molecular FormulaC14H21F2N3O6S
Molecular Weight397.40 g/mol
Exact Mass397.11
IUPAC Name(6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCOS(C)(=O)=O)c2CN1C(=O)O
InChIInChI=1S/C14H21F2N3O6S/c1-8-6-10-9(7-19(8)13(21)22)12(18-17-10)14(15,16)11(20)4-3-5-25-26(2,23)24/h8,11,20H,3-7H2,1-2H3,(H,17,18)(H,21,22)/t8-,11?/m1/s1
InChIKeyPCYFLCJVYUEELG-RZZZFEHKSA-N
XLogP1.04
TPSA132.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-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
(6R)-3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155343876
(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-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155361648
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
tert-butyl (6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155727974
(6R)-3-(1,1-difluoro-5-hydroxy-3-methylidenepentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 175195783

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of (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) is (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is C[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCOS(C)(=O)=O)c2CN1C(=O)O.
What is the InChIKey of (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is PCYFLCJVYUEELG-RZZZFEHKSA-N. The full InChI is InChI=1S/C14H21F2N3O6S/c1-8-6-10-9(7-19(8)13(21)22)12(18-17-10)14(15,16)11(20)4-3-5-25-26(2,23)24/h8,11,20H,3-7H2,1-2H3,(H,17,18)(H,21,22)/t8-,11?/m1/s1.
What are the key properties of (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
(6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 397.40 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 155341547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).