tert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

C27H28N6O2 — CID 166627622

IUPACtert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5cccc(C#N)c5)c4c3)cn2)CC1
InChIInChI=1S/C27H28N6O2/c1-27(2,3)35-26(34)32-9-7-22(8-10-32)33-17-21(15-31-33)20-12-23-24(16-30-25(23)29-14-20)19-6-4-5-18(11-19)13-28/h4-6,11-12,14-17,22H,7-10H2,1-3H3,(H,29,30)
InChIKeyNXBAWIDZAXQCBZ-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.54
Rot. Bonds3

About tert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 166627622) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID166627622
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Nametert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5cccc(C#N)c5)c4c3)cn2)CC1
InChIInChI=1S/C27H28N6O2/c1-27(2,3)35-26(34)32-9-7-22(8-10-32)33-17-21(15-31-33)20-12-23-24(16-30-25(23)29-14-20)19-6-4-5-18(11-19)13-28/h4-6,11-12,14-17,22H,7-10H2,1-3H3,(H,29,30)
InChIKeyNXBAWIDZAXQCBZ-UHFFFAOYSA-N
XLogP5.54
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 166627622) is tert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5cccc(C#N)c5)c4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is NXBAWIDZAXQCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-27(2,3)35-26(34)32-9-7-22(8-10-32)33-17-21(15-31-33)20-12-23-24(16-30-25(23)29-14-20)19-6-4-5-18(11-19)13-28/h4-6,11-12,14-17,22H,7-10H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166627622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).