1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione

C23H23BrF3N3O3 — CID 167708763

IUPAC1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione
SMILESCOC1CC(C2C(=O)N(c3ncc(Br)cc3F)CC(=O)N2Cc2ccc(C(C)(F)F)cc2)C1
InChIInChI=1S/C23H23BrF3N3O3/c1-23(26,27)15-5-3-13(4-6-15)11-29-19(31)12-30(21-18(25)9-16(24)10-28-21)22(32)20(29)14-7-17(8-14)33-2/h3-6,9-10,14,17,20H,7-8,11-12H2,1-2H3
InChIKeyZMTQIMVVMPYVPP-UHFFFAOYSA-N
MW526.35 g/mol
LogP4.26
Rot. Bonds6

About 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione

1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione (PubChem CID 167708763) has the molecular formula C23H23BrF3N3O3 and a molecular weight of 526.35 g/mol. Its IUPAC name is 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione
PubChem CID167708763
Molecular FormulaC23H23BrF3N3O3
Molecular Weight526.35 g/mol
Exact Mass525.09
IUPAC Name1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione
SMILESCOC1CC(C2C(=O)N(c3ncc(Br)cc3F)CC(=O)N2Cc2ccc(C(C)(F)F)cc2)C1
InChIInChI=1S/C23H23BrF3N3O3/c1-23(26,27)15-5-3-13(4-6-15)11-29-19(31)12-30(21-18(25)9-16(24)10-28-21)22(32)20(29)14-7-17(8-14)33-2/h3-6,9-10,14,17,20H,7-8,11-12H2,1-2H3
InChIKeyZMTQIMVVMPYVPP-UHFFFAOYSA-N
XLogP4.26
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.35
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione?
The IUPAC name of 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione (CID 167708763) is 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione.
What is the SMILES notation for 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione?
The canonical SMILES for 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione is COC1CC(C2C(=O)N(c3ncc(Br)cc3F)CC(=O)N2Cc2ccc(C(C)(F)F)cc2)C1.
What is the InChIKey of 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione?
The InChIKey is ZMTQIMVVMPYVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF3N3O3/c1-23(26,27)15-5-3-13(4-6-15)11-29-19(31)12-30(21-18(25)9-16(24)10-28-21)22(32)20(29)14-7-17(8-14)33-2/h3-6,9-10,14,17,20H,7-8,11-12H2,1-2H3.
What are the key properties of 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione?
1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione has a molecular weight of 526.35 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione is sourced from PubChem (CID 167708763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).