6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one

C25H20ClFN4OS — CID 46203007

IUPAC6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one
SMILESCc1ccc(-c2cc(=O)n(C)c3ccc([C@](F)(c4ccc(Cl)cc4)c4cncn4C)nc23)s1
InChIInChI=1S/C25H20ClFN4OS/c1-15-4-10-20(33-15)18-12-23(32)31(3)19-9-11-21(29-24(18)19)25(27,22-13-28-14-30(22)2)16-5-7-17(26)8-6-16/h4-14H,1-3H3/t25-/m1/s1
InChIKeySBVBQIXSSOUDHQ-RUZDIDTESA-N
MW478.98 g/mol
LogP5.62
Rot. Bonds4

About 6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one

6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one (PubChem CID 46203007) has the molecular formula C25H20ClFN4OS and a molecular weight of 478.98 g/mol. Its IUPAC name is 6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one
PubChem CID46203007
Molecular FormulaC25H20ClFN4OS
Molecular Weight478.98 g/mol
Exact Mass478.10
IUPAC Name6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one
SMILESCc1ccc(-c2cc(=O)n(C)c3ccc([C@](F)(c4ccc(Cl)cc4)c4cncn4C)nc23)s1
InChIInChI=1S/C25H20ClFN4OS/c1-15-4-10-20(33-15)18-12-23(32)31(3)19-9-11-21(29-24(18)19)25(27,22-13-28-14-30(22)2)16-5-7-17(26)8-6-16/h4-14H,1-3H3/t25-/m1/s1
InChIKeySBVBQIXSSOUDHQ-RUZDIDTESA-N
XLogP5.62
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one?
The IUPAC name of 6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one (CID 46203007) is 6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one.
What is the SMILES notation for 6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one?
The canonical SMILES for 6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one is Cc1ccc(-c2cc(=O)n(C)c3ccc([C@](F)(c4ccc(Cl)cc4)c4cncn4C)nc23)s1.
What is the InChIKey of 6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one?
The InChIKey is SBVBQIXSSOUDHQ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H20ClFN4OS/c1-15-4-10-20(33-15)18-12-23(32)31(3)19-9-11-21(29-24(18)19)25(27,22-13-28-14-30(22)2)16-5-7-17(26)8-6-16/h4-14H,1-3H3/t25-/m1/s1.
What are the key properties of 6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one?
6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one has a molecular weight of 478.98 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one is sourced from PubChem (CID 46203007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).