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

C24H22BrFN4O2 — CID 42564354

IUPAC(4R)-2-amino-4-(3-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](c2cccc(Br)c2)C(C#N)=C(N)O1
InChIInChI=1S/C24H22BrFN4O2/c1-15-21(22(20(14-27)23(28)32-15)16-3-2-4-17(25)13-16)24(31)30-11-9-29(10-12-30)19-7-5-18(26)6-8-19/h2-8,13,22H,9-12,28H2,1H3/t22-/m1/s1
InChIKeyYJFNJGRUSDXOPN-JOCHJYFZSA-N
MW497.37 g/mol
LogP4.02
Rot. Bonds3

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

(4R)-2-amino-4-(3-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 42564354) has the molecular formula C24H22BrFN4O2 and a molecular weight of 497.37 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
PubChem CID42564354
Molecular FormulaC24H22BrFN4O2
Molecular Weight497.37 g/mol
Exact Mass496.09
IUPAC Name(4R)-2-amino-4-(3-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](c2cccc(Br)c2)C(C#N)=C(N)O1
InChIInChI=1S/C24H22BrFN4O2/c1-15-21(22(20(14-27)23(28)32-15)16-3-2-4-17(25)13-16)24(31)30-11-9-29(10-12-30)19-7-5-18(26)6-8-19/h2-8,13,22H,9-12,28H2,1H3/t22-/m1/s1
InChIKeyYJFNJGRUSDXOPN-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

2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23655081
2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 24853533
(4S)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
CID 1377808
(4R)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
CID 1377809
2-amino-4-(3-bromophenyl)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-6-methyl-4H-pyran-3-carbonitrile
CID 2838768
2-amino-4-(4-bromophenyl)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-6-methyl-4H-pyran-3-carbonitrile
CID 2839605
2-amino-4-(2-chlorophenyl)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-6-methyl-4H-pyran-3-carbonitrile
CID 2839624
(4S)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
CID 6962519
(4R)-2-amino-4-(2-chlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
CID 6962520
2-amino-4-(2-fluorophenyl)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-6-methyl-4H-pyran-3-carbonitrile
CID 23740718
2-amino-4-(3-fluorophenyl)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-6-methyl-4H-pyran-3-carbonitrile
CID 23911845
2-amino-4-(4-fluorophenyl)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-6-methyl-4H-pyran-3-carbonitrile
CID 24152051

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (CID 42564354) is (4R)-2-amino-4-(3-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-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](c2cccc(Br)c2)C(C#N)=C(N)O1.
What is the InChIKey of (4R)-2-amino-4-(3-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is YJFNJGRUSDXOPN-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22BrFN4O2/c1-15-21(22(20(14-27)23(28)32-15)16-3-2-4-17(25)13-16)24(31)30-11-9-29(10-12-30)19-7-5-18(26)6-8-19/h2-8,13,22H,9-12,28H2,1H3/t22-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
(4R)-2-amino-4-(3-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-(3-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 42564354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).