tert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C27H29FN8O4S — CID 121343163

IUPACtert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cnn(S(=O)(=O)c5cnc6ccc(CF)cn56)c4c3)cn2)CC1
InChIInChI=1S/C27H29FN8O4S/c1-27(2,3)40-26(37)33-8-6-21(7-9-33)35-17-20(13-31-35)19-10-23-22(29-12-19)14-32-36(23)41(38,39)25-15-30-24-5-4-18(11-28)16-34(24)25/h4-5,10,12-17,21H,6-9,11H2,1-3H3
InChIKeyDLLKVDRUPDQWKU-UHFFFAOYSA-N
MW580.65 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 121343163) has the molecular formula C27H29FN8O4S and a molecular weight of 580.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID121343163
Molecular FormulaC27H29FN8O4S
Molecular Weight580.65 g/mol
Exact Mass580.20
IUPAC Nametert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cnn(S(=O)(=O)c5cnc6ccc(CF)cn56)c4c3)cn2)CC1
InChIInChI=1S/C27H29FN8O4S/c1-27(2,3)40-26(37)33-8-6-21(7-9-33)35-17-20(13-31-35)19-10-23-22(29-12-19)14-32-36(23)41(38,39)25-15-30-24-5-4-18(11-28)16-34(24)25/h4-5,10,12-17,21H,6-9,11H2,1-3H3
InChIKeyDLLKVDRUPDQWKU-UHFFFAOYSA-N
XLogP4.22
TPSA129.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 121343163) is tert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cnn(S(=O)(=O)c5cnc6ccc(CF)cn56)c4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is DLLKVDRUPDQWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O4S/c1-27(2,3)40-26(37)33-8-6-21(7-9-33)35-17-20(13-31-35)19-10-23-22(29-12-19)14-32-36(23)41(38,39)25-15-30-24-5-4-18(11-28)16-34(24)25/h4-5,10,12-17,21H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 580.65 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-[6-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 121343163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).