(4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

C16H10BrFN2O3 — CID 1022792

IUPAC(4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@@H](c1ccc(F)cc1Br)C(C#N)=C(N)O2
InChIInChI=1S/C16H10BrFN2O3/c1-7-4-12-14(16(21)22-7)13(10(6-19)15(20)23-12)9-3-2-8(18)5-11(9)17/h2-5,13H,20H2,1H3/t13-/m0/s1
InChIKeyCBRZIQFKSLCCQV-ZDUSSCGKSA-N
MW377.17 g/mol
LogP3.07
Rot. Bonds1

About (4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

(4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 1022792) has the molecular formula C16H10BrFN2O3 and a molecular weight of 377.17 g/mol. Its IUPAC name is (4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID1022792
Molecular FormulaC16H10BrFN2O3
Molecular Weight377.17 g/mol
Exact Mass375.99
IUPAC Name(4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@@H](c1ccc(F)cc1Br)C(C#N)=C(N)O2
InChIInChI=1S/C16H10BrFN2O3/c1-7-4-12-14(16(21)22-7)13(10(6-19)15(20)23-12)9-3-2-8(18)5-11(9)17/h2-5,13H,20H2,1H3/t13-/m0/s1
InChIKeyCBRZIQFKSLCCQV-ZDUSSCGKSA-N
XLogP3.07
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.17
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(4-bromo-2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 5118416
2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839534
2-amino-4-(2,4-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 608896
2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839042
2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3118462
(4S)-2-amino-4-(4-ethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 754456
(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 789263
(4S)-2-amino-7-methyl-5-oxo-4-(4-phenylphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1068159
2-amino-4-[4-(difluoromethoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3805378
(4S)-2-amino-7-methyl-4-naphthalen-2-yl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 791725
(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1099072
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 906895

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 1022792) is (4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is Cc1cc2c(c(=O)o1)[C@@H](c1ccc(F)cc1Br)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is CBRZIQFKSLCCQV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H10BrFN2O3/c1-7-4-12-14(16(21)22-7)13(10(6-19)15(20)23-12)9-3-2-8(18)5-11(9)17/h2-5,13H,20H2,1H3/t13-/m0/s1.
What are the key properties of (4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
(4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 377.17 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 1022792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).