tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate

C24H28FN5O2 — CID 168964916

IUPACtert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCn1ccc(-c2cc(-c3ccc(F)cc3)ncc2N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C24H28FN5O2/c1-24(2,3)32-23(31)30-13-11-29(12-14-30)22-16-26-21(17-5-7-18(25)8-6-17)15-19(22)20-9-10-28(4)27-20/h5-10,15-16H,11-14H2,1-4H3
InChIKeyIKXVBRQUOKFZKL-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.35
Rot. Bonds3

About tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 168964916) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate
PubChem CID168964916
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Nametert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCn1ccc(-c2cc(-c3ccc(F)cc3)ncc2N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C24H28FN5O2/c1-24(2,3)32-23(31)30-13-11-29(12-14-30)22-16-26-21(17-5-7-18(25)8-6-17)15-19(22)20-9-10-28(4)27-20/h5-10,15-16H,11-14H2,1-4H3
InChIKeyIKXVBRQUOKFZKL-UHFFFAOYSA-N
XLogP4.35
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate (CID 168964916) is tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate is Cn1ccc(-c2cc(-c3ccc(F)cc3)ncc2N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is IKXVBRQUOKFZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-24(2,3)32-23(31)30-13-11-29(12-14-30)22-16-26-21(17-5-7-18(25)8-6-17)15-19(22)20-9-10-28(4)27-20/h5-10,15-16H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 168964916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).