tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate

C21H21F3N6O5S — CID 171847795

IUPACtert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2cc(-c3cc(OS(=O)(=O)C(F)(F)F)c4c(C#N)cnn4c3)cn2)C1
InChIInChI=1S/C21H21F3N6O5S/c1-20(2,3)34-19(31)28-5-4-16(12-28)29-11-15(9-26-29)13-6-17(35-36(32,33)21(22,23)24)18-14(7-25)8-27-30(18)10-13/h6,8-11,16H,4-5,12H2,1-3H3/t16-/m0/s1
InChIKeyLNXZXMJMNBTPHS-INIZCTEOSA-N
MW526.50 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 171847795) has the molecular formula C21H21F3N6O5S and a molecular weight of 526.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID171847795
Molecular FormulaC21H21F3N6O5S
Molecular Weight526.50 g/mol
Exact Mass526.12
IUPAC Nametert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2cc(-c3cc(OS(=O)(=O)C(F)(F)F)c4c(C#N)cnn4c3)cn2)C1
InChIInChI=1S/C21H21F3N6O5S/c1-20(2,3)34-19(31)28-5-4-16(12-28)29-11-15(9-26-29)13-6-17(35-36(32,33)21(22,23)24)18-14(7-25)8-27-30(18)10-13/h6,8-11,16H,4-5,12H2,1-3H3/t16-/m0/s1
InChIKeyLNXZXMJMNBTPHS-INIZCTEOSA-N
XLogP3.48
TPSA131.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.50
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl piperazine-1-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate
CID 175714476
tert-butyl 3-[4-[4-(3-cyano-4-ethoxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carbonyl]azetidine-1-carboxylate
CID 154941627
tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
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tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171848389
tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171848340
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
tert-butyl 4-[4-[3-cyano-4-(1,1,1-trifluoropropan-2-yloxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 174207032
tert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 164921131
tert-butyl (3R)-3-[3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate
CID 164920886
4-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-6-[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
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4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847295

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 171847795) is tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2cc(-c3cc(OS(=O)(=O)C(F)(F)F)c4c(C#N)cnn4c3)cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is LNXZXMJMNBTPHS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21F3N6O5S/c1-20(2,3)34-19(31)28-5-4-16(12-28)29-11-15(9-26-29)13-6-17(35-36(32,33)21(22,23)24)18-14(7-25)8-27-30(18)10-13/h6,8-11,16H,4-5,12H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 526.50 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171847795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).