tert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate

C23H25BrFN5O3 — CID 164537633

IUPACtert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc3c(C(N)=O)n(-c4ccc(Br)cc4F)nc23)CC1
InChIInChI=1S/C23H25BrFN5O3/c1-23(2,3)33-22(32)29-10-7-13(8-11-29)15-6-9-27-19-18(15)28-30(20(19)21(26)31)17-5-4-14(24)12-16(17)25/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H2,26,31)
InChIKeyYEYKRANFUBTNOK-UHFFFAOYSA-N
MW518.39 g/mol
LogP4.54
Rot. Bonds3

About tert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate (PubChem CID 164537633) has the molecular formula C23H25BrFN5O3 and a molecular weight of 518.39 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
PubChem CID164537633
Molecular FormulaC23H25BrFN5O3
Molecular Weight518.39 g/mol
Exact Mass517.11
IUPAC Nametert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc3c(C(N)=O)n(-c4ccc(Br)cc4F)nc23)CC1
InChIInChI=1S/C23H25BrFN5O3/c1-23(2,3)33-22(32)29-10-7-13(8-11-29)15-6-9-27-19-18(15)28-30(20(19)21(26)31)17-5-4-14(24)12-16(17)25/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H2,26,31)
InChIKeyYEYKRANFUBTNOK-UHFFFAOYSA-N
XLogP4.54
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate (CID 164537633) is tert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccnc3c(C(N)=O)n(-c4ccc(Br)cc4F)nc23)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
The InChIKey is YEYKRANFUBTNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFN5O3/c1-23(2,3)33-22(32)29-10-7-13(8-11-29)15-6-9-27-19-18(15)28-30(20(19)21(26)31)17-5-4-14(24)12-16(17)25/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H2,26,31).
What are the key properties of tert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate has a molecular weight of 518.39 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164537633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).