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

C21H21F4N5O2 — CID 160528058

IUPAC(2,2,3,3-tetrafluorocyclobutyl) 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCn1cc(C2=Cc3c(N4CCN(C(=O)OC5CC(F)(F)C5(F)F)CC4)ccnc3C2)cn1
InChIInChI=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
InChIKeyQVEBFHZLICGGAF-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.21
Rot. Bonds3

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

(2,2,3,3-tetrafluorocyclobutyl) 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 160528058) has the molecular formula C21H21F4N5O2 and a molecular weight of 451.42 g/mol. Its IUPAC name is (2,2,3,3-tetrafluorocyclobutyl) 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,2,3,3-tetrafluorocyclobutyl) 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID160528058
Molecular FormulaC21H21F4N5O2
Molecular Weight451.42 g/mol
Exact Mass451.16
IUPAC Name(2,2,3,3-tetrafluorocyclobutyl) 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCn1cc(C2=Cc3c(N4CCN(C(=O)OC5CC(F)(F)C5(F)F)CC4)ccnc3C2)cn1
InChIInChI=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
InChIKeyQVEBFHZLICGGAF-UHFFFAOYSA-N
XLogP3.21
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,3,3-tetrafluorocyclobutyl) 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of (2,2,3,3-tetrafluorocyclobutyl) 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate (CID 160528058) is (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 (2,2,3,3-tetrafluorocyclobutyl) 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for (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)OC5CC(F)(F)C5(F)F)CC4)ccnc3C2)cn1.
What is the InChIKey of (2,2,3,3-tetrafluorocyclobutyl) 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is QVEBFHZLICGGAF-UHFFFAOYSA-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.
What are the key properties of (2,2,3,3-tetrafluorocyclobutyl) 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate?
(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 (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 160528058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).