tert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate

C22H26BrFN4O3 — CID 67494878

IUPACtert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(C(=O)Nc2ccc(Br)c(F)c2)cn1
InChIInChI=1S/C22H26BrFN4O3/c1-14-13-27(21(30)31-22(2,3)4)9-10-28(14)19-8-5-15(12-25-19)20(29)26-16-6-7-17(23)18(24)11-16/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,26,29)/t14-/m1/s1
InChIKeyPPNBYOKRNRBLRS-CQSZACIVSA-N
MW493.38 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate (PubChem CID 67494878) has the molecular formula C22H26BrFN4O3 and a molecular weight of 493.38 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
PubChem CID67494878
Molecular FormulaC22H26BrFN4O3
Molecular Weight493.38 g/mol
Exact Mass492.12
IUPAC Nametert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(C(=O)Nc2ccc(Br)c(F)c2)cn1
InChIInChI=1S/C22H26BrFN4O3/c1-14-13-27(21(30)31-22(2,3)4)9-10-28(14)19-8-5-15(12-25-19)20(29)26-16-6-7-17(23)18(24)11-16/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,26,29)/t14-/m1/s1
InChIKeyPPNBYOKRNRBLRS-CQSZACIVSA-N
XLogP4.68
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate (CID 67494878) is tert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(C(=O)Nc2ccc(Br)c(F)c2)cn1.
What is the InChIKey of tert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is PPNBYOKRNRBLRS-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26BrFN4O3/c1-14-13-27(21(30)31-22(2,3)4)9-10-28(14)19-8-5-15(12-25-19)20(29)26-16-6-7-17(23)18(24)11-16/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,26,29)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 493.38 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[5-[(4-bromo-3-fluorophenyl)carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67494878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).