2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H16BrFN4O — CID 4260681

IUPAC2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(Br)cc2F)C2=C(C(=O)CCC2)C1c1cccnc1
InChIInChI=1S/C21H16BrFN4O/c22-13-6-7-16(15(23)9-13)27-17-4-1-5-18(28)20(17)19(14(10-24)21(27)25)12-3-2-8-26-11-12/h2-3,6-9,11,19H,1,4-5,25H2
InChIKeyKRVVRNHSMBDGLY-UHFFFAOYSA-N
MW439.29 g/mol
LogP4.29
Rot. Bonds2

About 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4260681) has the molecular formula C21H16BrFN4O and a molecular weight of 439.29 g/mol. Its IUPAC name is 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4260681
Molecular FormulaC21H16BrFN4O
Molecular Weight439.29 g/mol
Exact Mass438.05
IUPAC Name2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(Br)cc2F)C2=C(C(=O)CCC2)C1c1cccnc1
InChIInChI=1S/C21H16BrFN4O/c22-13-6-7-16(15(23)9-13)27-17-4-1-5-18(28)20(17)19(14(10-24)21(27)25)12-3-2-8-26-11-12/h2-3,6-9,11,19H,1,4-5,25H2
InChIKeyKRVVRNHSMBDGLY-UHFFFAOYSA-N
XLogP4.29
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4260681) is 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ccc(Br)cc2F)C2=C(C(=O)CCC2)C1c1cccnc1.
What is the InChIKey of 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KRVVRNHSMBDGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN4O/c22-13-6-7-16(15(23)9-13)27-17-4-1-5-18(28)20(17)19(14(10-24)21(27)25)12-3-2-8-26-11-12/h2-3,6-9,11,19H,1,4-5,25H2.
What are the key properties of 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 439.29 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4260681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).