(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile

C16H11ClFN3O2 — CID 945714

IUPAC(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)[nH]1)[C@@H](c1c(F)cccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C16H11ClFN3O2/c1-7-5-11-14(16(22)21-7)12(8(6-19)15(20)23-11)13-9(17)3-2-4-10(13)18/h2-5,12H,20H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyCQYKEMJEYZEXPI-GFCCVEGCSA-N
MW331.73 g/mol
LogP2.69
Rot. Bonds1

About (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile

(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 945714) has the molecular formula C16H11ClFN3O2 and a molecular weight of 331.73 g/mol. Its IUPAC name is (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID945714
Molecular FormulaC16H11ClFN3O2
Molecular Weight331.73 g/mol
Exact Mass331.05
IUPAC Name(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)[nH]1)[C@@H](c1c(F)cccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C16H11ClFN3O2/c1-7-5-11-14(16(22)21-7)12(8(6-19)15(20)23-11)13-9(17)3-2-4-10(13)18/h2-5,12H,20H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyCQYKEMJEYZEXPI-GFCCVEGCSA-N
XLogP2.69
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(3-chlorophenyl)-6-(3-(diethylamino)propyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 662050
2-amino-4-(3-chlorophenyl)-6-cyclopropyl-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 666086
2-amino-4-(4-chlorophenyl)-6-[2-(dimethylamino)ethyl]-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2849488
2-amino-4-(3,4-dichlorophenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4894860
2-amino-7-methyl-5-oxo-4-phenyl-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2754039
(4S)-2-amino-4-(3-chlorophenyl)-6-[3-(diethylamino)propyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 1885769
2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-6-(2-phenylethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3768542
2-amino-7-methyl-5-oxo-4-[4-(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5142096
2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3257869
2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(tetrahydrofuran-2-ylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3977692
2-amino-4-(2,4-dichlorophenyl)-6-(2-(dimethylamino)ethyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3821803
2-Amino-7-methyl-5-oxo-4-(4-methylphenyl)-5,6-dihydro-4h-pyrano[3,2-c]pyridine-3-carbonitrile
CID 132276568

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile (CID 945714) is (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile is Cc1cc2c(c(=O)[nH]1)[C@@H](c1c(F)cccc1Cl)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is CQYKEMJEYZEXPI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H11ClFN3O2/c1-7-5-11-14(16(22)21-7)12(8(6-19)15(20)23-11)13-9(17)3-2-4-10(13)18/h2-5,12H,20H2,1H3,(H,21,22)/t12-/m1/s1.
What are the key properties of (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile?
(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 331.73 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 945714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).