N-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide

C22H17BrFN5O2 — CID 23969995

IUPACN-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide
SMILESN#CC1=C(N)N(NC(=O)c2ccncc2)C2=C(C(=O)CCC2)C1c1ccc(Br)cc1F
InChIInChI=1S/C22H17BrFN5O2/c23-13-4-5-14(16(24)10-13)19-15(11-25)21(26)29(17-2-1-3-18(30)20(17)19)28-22(31)12-6-8-27-9-7-12/h4-10,19H,1-3,26H2,(H,28,31)
InChIKeyFSOPPIZBIBYKEL-UHFFFAOYSA-N
MW482.31 g/mol
LogP3.43
Rot. Bonds3

About N-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide

N-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide (PubChem CID 23969995) has the molecular formula C22H17BrFN5O2 and a molecular weight of 482.31 g/mol. Its IUPAC name is N-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide
PubChem CID23969995
Molecular FormulaC22H17BrFN5O2
Molecular Weight482.31 g/mol
Exact Mass481.05
IUPAC NameN-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide
SMILESN#CC1=C(N)N(NC(=O)c2ccncc2)C2=C(C(=O)CCC2)C1c1ccc(Br)cc1F
InChIInChI=1S/C22H17BrFN5O2/c23-13-4-5-14(16(24)10-13)19-15(11-25)21(26)29(17-2-1-3-18(30)20(17)19)28-22(31)12-6-8-27-9-7-12/h4-10,19H,1-3,26H2,(H,28,31)
InChIKeyFSOPPIZBIBYKEL-UHFFFAOYSA-N
XLogP3.43
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.31
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide (CID 23969995) is N-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide is N#CC1=C(N)N(NC(=O)c2ccncc2)C2=C(C(=O)CCC2)C1c1ccc(Br)cc1F.
What is the InChIKey of N-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide?
The InChIKey is FSOPPIZBIBYKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN5O2/c23-13-4-5-14(16(24)10-13)19-15(11-25)21(26)29(17-2-1-3-18(30)20(17)19)28-22(31)12-6-8-27-9-7-12/h4-10,19H,1-3,26H2,(H,28,31).
What are the key properties of N-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide?
N-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide has a molecular weight of 482.31 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(4-bromo-2-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 23969995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).