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

C22H18FN5O2 — CID 23771936

IUPACN-[2-amino-3-cyano-4-(2-fluorophenyl)-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)C1c1ccccc1F
InChIInChI=1S/C22H18FN5O2/c23-16-5-2-1-4-14(16)19-15(12-24)21(25)28(17-6-3-7-18(29)20(17)19)27-22(30)13-8-10-26-11-9-13/h1-2,4-5,8-11,19H,3,6-7,25H2,(H,27,30)
InChIKeyITBIBDYLFSIROS-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.67
Rot. Bonds3

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

N-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide (PubChem CID 23771936) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is N-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide
PubChem CID23771936
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC NameN-[2-amino-3-cyano-4-(2-fluorophenyl)-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)C1c1ccccc1F
InChIInChI=1S/C22H18FN5O2/c23-16-5-2-1-4-14(16)19-15(12-24)21(25)28(17-6-3-7-18(29)20(17)19)27-22(30)13-8-10-26-11-9-13/h1-2,4-5,8-11,19H,3,6-7,25H2,(H,27,30)
InChIKeyITBIBDYLFSIROS-UHFFFAOYSA-N
XLogP2.67
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide (CID 23771936) is N-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-amino-3-cyano-4-(2-fluorophenyl)-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)C1c1ccccc1F.
What is the InChIKey of N-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide?
The InChIKey is ITBIBDYLFSIROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c23-16-5-2-1-4-14(16)19-15(12-24)21(25)28(17-6-3-7-18(29)20(17)19)27-22(30)13-8-10-26-11-9-13/h1-2,4-5,8-11,19H,3,6-7,25H2,(H,27,30).
What are the key properties of N-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide?
N-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide has a molecular weight of 403.42 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 23771936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).