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

C24H22BrFN4O2 — CID 1377809

IUPAC(4R)-2-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@H](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/t22-/m1/s1
InChIKeyZPTUUCKEPHMKTK-JOCHJYFZSA-N
MW497.37 g/mol
LogP4.02
Rot. Bonds3

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

(4R)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 1377809) has the molecular formula C24H22BrFN4O2 and a molecular weight of 497.37 g/mol. Its IUPAC name is (4R)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
PubChem CID1377809
Molecular FormulaC24H22BrFN4O2
Molecular Weight497.37 g/mol
Exact Mass496.09
IUPAC Name(4R)-2-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@H](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/t22-/m1/s1
InChIKeyZPTUUCKEPHMKTK-JOCHJYFZSA-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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Related Compounds

(4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
CID 42564356
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
ethyl (4S)-6-amino-4-(4-bromophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068114
ethyl 6-amino-5-cyano-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391155
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
(3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 28723150
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-4-methylphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392039
[4-(4-fluorophenyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 51240546
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 6544194

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (CID 1377809) is (4R)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for (4R)-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@H](c2ccc(Br)cc2)C(C#N)=C(N)O1.
What is the InChIKey of (4R)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is ZPTUUCKEPHMKTK-JOCHJYFZSA-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/t22-/m1/s1.
What are the key properties of (4R)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
(4R)-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 (4R)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 1377809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).