(2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile

C14H15BrFN3 — CID 126733689

IUPAC(2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile
SMILESC[C@@]1(C#N)CC[C@@](C)(c2cc(Br)ccc2F)N=C1N
InChIInChI=1S/C14H15BrFN3/c1-13(8-17)5-6-14(2,19-12(13)18)10-7-9(15)3-4-11(10)16/h3-4,7H,5-6H2,1-2H3,(H2,18,19)/t13-,14-/m0/s1
InChIKeySMBMNRWAPIYCSL-KBPBESRZSA-N
MW324.20 g/mol
LogP3.48
Rot. Bonds1

About (2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile

(2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile (PubChem CID 126733689) has the molecular formula C14H15BrFN3 and a molecular weight of 324.20 g/mol. Its IUPAC name is (2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name(2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile
PubChem CID126733689
Molecular FormulaC14H15BrFN3
Molecular Weight324.20 g/mol
Exact Mass323.04
IUPAC Name(2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile
SMILESC[C@@]1(C#N)CC[C@@](C)(c2cc(Br)ccc2F)N=C1N
InChIInChI=1S/C14H15BrFN3/c1-13(8-17)5-6-14(2,19-12(13)18)10-7-9(15)3-4-11(10)16/h3-4,7H,5-6H2,1-2H3,(H2,18,19)/t13-,14-/m0/s1
InChIKeySMBMNRWAPIYCSL-KBPBESRZSA-N
XLogP3.48
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile?
The IUPAC name of (2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile (CID 126733689) is (2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile.
What is the SMILES notation for (2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile?
The canonical SMILES for (2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile is C[C@@]1(C#N)CC[C@@](C)(c2cc(Br)ccc2F)N=C1N.
What is the InChIKey of (2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile?
The InChIKey is SMBMNRWAPIYCSL-KBPBESRZSA-N. The full InChI is InChI=1S/C14H15BrFN3/c1-13(8-17)5-6-14(2,19-12(13)18)10-7-9(15)3-4-11(10)16/h3-4,7H,5-6H2,1-2H3,(H2,18,19)/t13-,14-/m0/s1.
What are the key properties of (2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile?
(2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile has a molecular weight of 324.20 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 126733689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).