(3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate

C22H23FN6O2 — CID 158825810

IUPAC(3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCn1cnc(C2=C(C#N)c3c(N4CCN(C(=O)OC5CC(F)C5)CC4)ccnc3C2)c1
InChIInChI=1S/C22H23FN6O2/c1-27-12-19(26-13-27)16-10-18-21(17(16)11-24)20(2-3-25-18)28-4-6-29(7-5-28)22(30)31-15-8-14(23)9-15/h2-3,12-15H,4-10H2,1H3
InChIKeyIWLDMLLCFYYTJT-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.56
Rot. Bonds3

About (3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate

(3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 158825810) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is (3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID158825810
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name(3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCn1cnc(C2=C(C#N)c3c(N4CCN(C(=O)OC5CC(F)C5)CC4)ccnc3C2)c1
InChIInChI=1S/C22H23FN6O2/c1-27-12-19(26-13-27)16-10-18-21(17(16)11-24)20(2-3-25-18)28-4-6-29(7-5-28)22(30)31-15-8-14(23)9-15/h2-3,12-15H,4-10H2,1H3
InChIKeyIWLDMLLCFYYTJT-UHFFFAOYSA-N
XLogP2.56
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of (3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate (CID 158825810) is (3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for (3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for (3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate is Cn1cnc(C2=C(C#N)c3c(N4CCN(C(=O)OC5CC(F)C5)CC4)ccnc3C2)c1.
What is the InChIKey of (3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is IWLDMLLCFYYTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-27-12-19(26-13-27)16-10-18-21(17(16)11-24)20(2-3-25-18)28-4-6-29(7-5-28)22(30)31-15-8-14(23)9-15/h2-3,12-15H,4-10H2,1H3.
What are the key properties of (3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
(3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorocyclobutyl) 4-[5-cyano-6-(1-methylimidazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158825810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).