[4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate

C18H23FN4O3 — CID 174700580

IUPAC[4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate
SMILESCCn1cc(N2CCN(OC(=O)C(C)(C)C)CC2=O)c2ccc(F)nc21
InChIInChI=1S/C18H23FN4O3/c1-5-21-10-13(12-6-7-14(19)20-16(12)21)23-9-8-22(11-15(23)24)26-17(25)18(2,3)4/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyNGFQNZGWKHWGRV-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.35
Rot. Bonds3

About [4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate

[4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174700580) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is [4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174700580
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Name[4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate
SMILESCCn1cc(N2CCN(OC(=O)C(C)(C)C)CC2=O)c2ccc(F)nc21
InChIInChI=1S/C18H23FN4O3/c1-5-21-10-13(12-6-7-14(19)20-16(12)21)23-9-8-22(11-15(23)24)26-17(25)18(2,3)4/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyNGFQNZGWKHWGRV-UHFFFAOYSA-N
XLogP2.35
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate (CID 174700580) is [4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate is CCn1cc(N2CCN(OC(=O)C(C)(C)C)CC2=O)c2ccc(F)nc21.
What is the InChIKey of [4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is NGFQNZGWKHWGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-5-21-10-13(12-6-7-14(19)20-16(12)21)23-9-8-22(11-15(23)24)26-17(25)18(2,3)4/h6-7,10H,5,8-9,11H2,1-4H3.
What are the key properties of [4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate?
[4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 362.41 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethyl-6-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174700580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).