tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate

C24H29BrF2N4O3 — CID 59427537

IUPACtert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1
InChIInChI=1S/C24H29BrF2N4O3/c1-5-29(15-16-6-7-19(26)20(27)12-16)22(32)17-13-18(25)21(28-14-17)30-8-10-31(11-9-30)23(33)34-24(2,3)4/h6-7,12-14H,5,8-11,15H2,1-4H3
InChIKeyXCOHUYYDAQJNNA-UHFFFAOYSA-N
MW539.42 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 59427537) has the molecular formula C24H29BrF2N4O3 and a molecular weight of 539.42 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID59427537
Molecular FormulaC24H29BrF2N4O3
Molecular Weight539.42 g/mol
Exact Mass538.14
IUPAC Nametert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1
InChIInChI=1S/C24H29BrF2N4O3/c1-5-29(15-16-6-7-19(26)20(27)12-16)22(32)17-13-18(25)21(28-14-17)30-8-10-31(11-9-30)23(33)34-24(2,3)4/h6-7,12-14H,5,8-11,15H2,1-4H3
InChIKeyXCOHUYYDAQJNNA-UHFFFAOYSA-N
XLogP4.84
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.42
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate (CID 59427537) is tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate is CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1.
What is the InChIKey of tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is XCOHUYYDAQJNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrF2N4O3/c1-5-29(15-16-6-7-19(26)20(27)12-16)22(32)17-13-18(25)21(28-14-17)30-8-10-31(11-9-30)23(33)34-24(2,3)4/h6-7,12-14H,5,8-11,15H2,1-4H3.
What are the key properties of tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 539.42 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59427537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).