N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide

C30H19ClF3N5O3S — CID 137439051

IUPACN-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide
SMILESO=c1[nH]c2nc(-c3ccccc3)c(-c3cc(Cl)c4ncccc4c3)cc2cc1NS(=O)(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C30H19ClF3N5O3S/c31-23-13-20(11-19-7-4-10-35-27(19)23)22-12-21-14-24(29(40)38-28(21)37-26(22)18-5-2-1-3-6-18)39-43(41,42)16-17-8-9-25(36-15-17)30(32,33)34/h1-15,39H,16H2,(H,37,38,40)
InChIKeyVPYFLORIMTYSET-UHFFFAOYSA-N
MW622.03 g/mol
LogP6.81
Rot. Bonds6

About N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide

N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide (PubChem CID 137439051) has the molecular formula C30H19ClF3N5O3S and a molecular weight of 622.03 g/mol. Its IUPAC name is N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide
PubChem CID137439051
Molecular FormulaC30H19ClF3N5O3S
Molecular Weight622.03 g/mol
Exact Mass621.08
IUPAC NameN-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide
SMILESO=c1[nH]c2nc(-c3ccccc3)c(-c3cc(Cl)c4ncccc4c3)cc2cc1NS(=O)(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C30H19ClF3N5O3S/c31-23-13-20(11-19-7-4-10-35-27(19)23)22-12-21-14-24(29(40)38-28(21)37-26(22)18-5-2-1-3-6-18)39-43(41,42)16-17-8-9-25(36-15-17)30(32,33)34/h1-15,39H,16H2,(H,37,38,40)
InChIKeyVPYFLORIMTYSET-UHFFFAOYSA-N
XLogP6.81
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.03
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide (CID 137439051) is N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide is O=c1[nH]c2nc(-c3ccccc3)c(-c3cc(Cl)c4ncccc4c3)cc2cc1NS(=O)(=O)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide?
The InChIKey is VPYFLORIMTYSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClF3N5O3S/c31-23-13-20(11-19-7-4-10-35-27(19)23)22-12-21-14-24(29(40)38-28(21)37-26(22)18-5-2-1-3-6-18)39-43(41,42)16-17-8-9-25(36-15-17)30(32,33)34/h1-15,39H,16H2,(H,37,38,40).
What are the key properties of N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide?
N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide has a molecular weight of 622.03 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 137439051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).