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

C30H19ClF3N5O2S — CID 137439043

IUPACN-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide
SMILESO=c1[nH]c2nc(-c3ccccc3)c(-c3cc(Cl)c4ncccc4c3)cc2cc1NS(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C30H19ClF3N5O2S/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)39-42(41)16-17-8-9-25(36-15-17)30(32,33)34/h1-15,39H,16H2,(H,37,38,40)
InChIKeyDTFNXFGTCNEDAK-UHFFFAOYSA-N
MW606.03 g/mol
LogP7.15
Rot. Bonds6

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

N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide (PubChem CID 137439043) has the molecular formula C30H19ClF3N5O2S and a molecular weight of 606.03 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]methanesulfinamide.

Molecular Properties

Compound NameN-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide
PubChem CID137439043
Molecular FormulaC30H19ClF3N5O2S
Molecular Weight606.03 g/mol
Exact Mass605.09
IUPAC NameN-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide
SMILESO=c1[nH]c2nc(-c3ccccc3)c(-c3cc(Cl)c4ncccc4c3)cc2cc1NS(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C30H19ClF3N5O2S/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)39-42(41)16-17-8-9-25(36-15-17)30(32,33)34/h1-15,39H,16H2,(H,37,38,40)
InChIKeyDTFNXFGTCNEDAK-UHFFFAOYSA-N
XLogP7.15
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.03
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]methanesulfinamide?
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]methanesulfinamide (CID 137439043) is N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide.
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]methanesulfinamide?
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]methanesulfinamide is O=c1[nH]c2nc(-c3ccccc3)c(-c3cc(Cl)c4ncccc4c3)cc2cc1NS(=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]methanesulfinamide?
The InChIKey is DTFNXFGTCNEDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClF3N5O2S/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)39-42(41)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]methanesulfinamide?
N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide has a molecular weight of 606.03 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]methanesulfinamide is sourced from PubChem (CID 137439043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).