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

C21H24N6O3 — CID 138570484

IUPACoxetan-3-yl 4-[2-(5-cyclopropyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESO=C(OC1COC1)N1CCN(c2ccnc3[nH]c(-c4cn[nH]c4C4CC4)cc23)CC1
InChIInChI=1S/C21H24N6O3/c28-21(30-14-11-29-12-14)27-7-5-26(6-8-27)18-3-4-22-20-15(18)9-17(24-20)16-10-23-25-19(16)13-1-2-13/h3-4,9-10,13-14H,1-2,5-8,11-12H2,(H,22,24)(H,23,25)
InChIKeyADNXFGCBMQXRMV-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.49
Rot. Bonds4

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

oxetan-3-yl 4-[2-(5-cyclopropyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 138570484) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is oxetan-3-yl 4-[2-(5-cyclopropyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl 4-[2-(5-cyclopropyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID138570484
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Nameoxetan-3-yl 4-[2-(5-cyclopropyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESO=C(OC1COC1)N1CCN(c2ccnc3[nH]c(-c4cn[nH]c4C4CC4)cc23)CC1
InChIInChI=1S/C21H24N6O3/c28-21(30-14-11-29-12-14)27-7-5-26(6-8-27)18-3-4-22-20-15(18)9-17(24-20)16-10-23-25-19(16)13-1-2-13/h3-4,9-10,13-14H,1-2,5-8,11-12H2,(H,22,24)(H,23,25)
InChIKeyADNXFGCBMQXRMV-UHFFFAOYSA-N
XLogP2.49
TPSA99.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 4-[2-(5-cyclopropyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of oxetan-3-yl 4-[2-(5-cyclopropyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 138570484) is oxetan-3-yl 4-[2-(5-cyclopropyl-1H-pyrazol-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-cyclopropyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for oxetan-3-yl 4-[2-(5-cyclopropyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is O=C(OC1COC1)N1CCN(c2ccnc3[nH]c(-c4cn[nH]c4C4CC4)cc23)CC1.
What is the InChIKey of oxetan-3-yl 4-[2-(5-cyclopropyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is ADNXFGCBMQXRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c28-21(30-14-11-29-12-14)27-7-5-26(6-8-27)18-3-4-22-20-15(18)9-17(24-20)16-10-23-25-19(16)13-1-2-13/h3-4,9-10,13-14H,1-2,5-8,11-12H2,(H,22,24)(H,23,25).
What are the key properties of oxetan-3-yl 4-[2-(5-cyclopropyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
oxetan-3-yl 4-[2-(5-cyclopropyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 4-[2-(5-cyclopropyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138570484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).