2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile

C24H22BrFN4O2 — CID 2839605

IUPAC2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Br)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C24H22BrFN4O2/c1-15-21(22(20(14-27)23(28)32-15)16-2-4-17(25)5-3-16)24(31)30-12-10-29(11-13-30)19-8-6-18(26)7-9-19/h2-9,22H,10-13,28H2,1H3
InChIKeyZPTUUCKEPHMKTK-UHFFFAOYSA-N
MW497.37 g/mol
LogP4.02
Rot. Bonds3

About 2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile

2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 2839605) has the molecular formula C24H22BrFN4O2 and a molecular weight of 497.37 g/mol. Its IUPAC name is 2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
PubChem CID2839605
Molecular FormulaC24H22BrFN4O2
Molecular Weight497.37 g/mol
Exact Mass496.09
IUPAC Name2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Br)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C24H22BrFN4O2/c1-15-21(22(20(14-27)23(28)32-15)16-2-4-17(25)5-3-16)24(31)30-12-10-29(11-13-30)19-8-6-18(26)7-9-19/h2-9,22H,10-13,28H2,1H3
InChIKeyZPTUUCKEPHMKTK-UHFFFAOYSA-N
XLogP4.02
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (CID 2839605) is 2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Br)cc2)C(C#N)=C(N)O1.
What is the InChIKey of 2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is ZPTUUCKEPHMKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN4O2/c1-15-21(22(20(14-27)23(28)32-15)16-2-4-17(25)5-3-16)24(31)30-12-10-29(11-13-30)19-8-6-18(26)7-9-19/h2-9,22H,10-13,28H2,1H3.
What are the key properties of 2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile has a molecular weight of 497.37 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 2839605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).