oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C21H26N6O3 — CID 155221723

IUPACoxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCCc1c(-c2cc3c(N4CCN(C(=O)OC5COC5)CC4)ccnc3[nH]2)cnn1C
InChIInChI=1S/C21H26N6O3/c1-3-18-16(11-23-25(18)2)17-10-15-19(4-5-22-20(15)24-17)26-6-8-27(9-7-26)21(28)30-14-12-29-13-14/h4-5,10-11,14H,3,6-9,12-13H2,1-2H3,(H,22,24)
InChIKeyVPADKHCFSDVFND-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.18
Rot. Bonds4

About oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 155221723) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID155221723
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Nameoxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCCc1c(-c2cc3c(N4CCN(C(=O)OC5COC5)CC4)ccnc3[nH]2)cnn1C
InChIInChI=1S/C21H26N6O3/c1-3-18-16(11-23-25(18)2)17-10-15-19(4-5-22-20(15)24-17)26-6-8-27(9-7-26)21(28)30-14-12-29-13-14/h4-5,10-11,14H,3,6-9,12-13H2,1-2H3,(H,22,24)
InChIKeyVPADKHCFSDVFND-UHFFFAOYSA-N
XLogP2.18
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 155221723) is oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is CCc1c(-c2cc3c(N4CCN(C(=O)OC5COC5)CC4)ccnc3[nH]2)cnn1C.
What is the InChIKey of oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is VPADKHCFSDVFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-3-18-16(11-23-25(18)2)17-10-15-19(4-5-22-20(15)24-17)26-6-8-27(9-7-26)21(28)30-14-12-29-13-14/h4-5,10-11,14H,3,6-9,12-13H2,1-2H3,(H,22,24).
What are the key properties of oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155221723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).