N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide

C24H19F3N4O2 — CID 46194421

IUPACN-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide
SMILESN#Cc1ccc2[nH]cc(C(=O)Nc3ccc(N4C5CCC4CC5)cc3C(F)(F)F)c(=O)c2c1
InChIInChI=1S/C24H19F3N4O2/c25-24(26,27)19-10-16(31-14-2-3-15(31)5-4-14)6-8-21(19)30-23(33)18-12-29-20-7-1-13(11-28)9-17(20)22(18)32/h1,6-10,12,14-15H,2-5H2,(H,29,32)(H,30,33)
InChIKeyIWVJKNWOOHWNRB-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.80
Rot. Bonds3

About N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide

N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 46194421) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide
PubChem CID46194421
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC NameN-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide
SMILESN#Cc1ccc2[nH]cc(C(=O)Nc3ccc(N4C5CCC4CC5)cc3C(F)(F)F)c(=O)c2c1
InChIInChI=1S/C24H19F3N4O2/c25-24(26,27)19-10-16(31-14-2-3-15(31)5-4-14)6-8-21(19)30-23(33)18-12-29-20-7-1-13(11-28)9-17(20)22(18)32/h1,6-10,12,14-15H,2-5H2,(H,29,32)(H,30,33)
InChIKeyIWVJKNWOOHWNRB-UHFFFAOYSA-N
XLogP4.80
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide (CID 46194421) is N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide is N#Cc1ccc2[nH]cc(C(=O)Nc3ccc(N4C5CCC4CC5)cc3C(F)(F)F)c(=O)c2c1.
What is the InChIKey of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is IWVJKNWOOHWNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c25-24(26,27)19-10-16(31-14-2-3-15(31)5-4-14)6-8-21(19)30-23(33)18-12-29-20-7-1-13(11-28)9-17(20)22(18)32/h1,6-10,12,14-15H,2-5H2,(H,29,32)(H,30,33).
What are the key properties of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide?
N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 452.44 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-cyano-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 46194421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).