[(1S)-2,2,3,3-tetrafluorocyclobutyl] 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate

C21H21F4N5O2 — CID 160528057

About [(1S)-2,2,3,3-tetrafluorocyclobutyl] 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate

[(1S)-2,2,3,3-tetrafluorocyclobutyl] 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 160528057) has the molecular formula C21H21F4N5O2 and a molecular weight of 451.42 g/mol. Its IUPAC name is [(1S)-2,2,3,3-tetrafluorocyclobutyl] 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2,2,3,3-tetrafluorocyclobutyl] 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
• PubChem CID: 160528057
• Molecular Formula: C21H21F4N5O2
• Molecular Weight: 451.42 g/mol
• Exact Mass: 451.16
• IUPAC Name: [(1S)-2,2,3,3-tetrafluorocyclobutyl] 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
• SMILES: Cn1cc(C2=Cc3c(N4CCN(C(=O)O[C@H]5CC(F)(F)C5(F)F)CC4)ccnc3C2)cn1
• InChI: InChI=1S/C21H21F4N5O2/c1-28-12-14(11-27-28)13-8-15-16(9-13)26-3-2-17(15)29-4-6-30(7-5-29)19(31)32-18-10-20(22,23)21(18,24)25/h2-3,8,11-12,18H,4-7,9-10H2,1H3/t18-/m0/s1
• InChIKey: QVEBFHZLICGGAF-SFHVURJKSA-N
• XLogP: 3.21
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.42
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,3,3-tetrafluorocyclobutyl] 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?

The IUPAC name of [(1S)-2,2,3,3-tetrafluorocyclobutyl] 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate (CID 160528057) is [(1S)-2,2,3,3-tetrafluorocyclobutyl] 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for [(1S)-2,2,3,3-tetrafluorocyclobutyl] 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for [(1S)-2,2,3,3-tetrafluorocyclobutyl] 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate is Cn1cc(C2=Cc3c(N4CCN(C(=O)O[C@H]5CC(F)(F)C5(F)F)CC4)ccnc3C2)cn1.

What is the InChIKey of [(1S)-2,2,3,3-tetrafluorocyclobutyl] 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?

The InChIKey is QVEBFHZLICGGAF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21F4N5O2/c1-28-12-14(11-27-28)13-8-15-16(9-13)26-3-2-17(15)29-4-6-30(7-5-29)19(31)32-18-10-20(22,23)21(18,24)25/h2-3,8,11-12,18H,4-7,9-10H2,1H3/t18-/m0/s1.

What are the key properties of [(1S)-2,2,3,3-tetrafluorocyclobutyl] 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?

[(1S)-2,2,3,3-tetrafluorocyclobutyl] 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 451.42 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2,2,3,3-tetrafluorocyclobutyl] 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 160528057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).