6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one

C50H42Cl2FN9O2S2 — CID 161330136

IUPAC6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one
SMILESCc1ccc(-c2cc(=O)n(C)c3ncc([C@](F)(c4ccc(Cl)cc4)c4cncn4C)cc23)s1.Cc1ccc(-c2cc(=O)n(C)c3ncc([C@](N)(c4ccc(Cl)cc4)c4cncn4C)cc23)s1
InChIInChI=1S/C25H20ClFN4OS.C25H22ClN5OS/c2*1-15-4-9-21(33-15)19-11-23(32)31(3)24-20(19)10-17(12-29-24)25(27,22-13-28-14-30(22)2)16-5-7-18(26)8-6-16/h4-14H,1-3H3;4-14H,27H2,1-3H3/t2*25-/m11/s1
InChIKeyVLHOUKLNHPMHTP-PYZOFXEKSA-N
MW954.98 g/mol
LogP10.23
Rot. Bonds8

About 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one

6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one (PubChem CID 161330136) has the molecular formula C50H42Cl2FN9O2S2 and a molecular weight of 954.98 g/mol. Its IUPAC name is 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one
PubChem CID161330136
Molecular FormulaC50H42Cl2FN9O2S2
Molecular Weight954.98 g/mol
Exact Mass953.23
IUPAC Name6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one
SMILESCc1ccc(-c2cc(=O)n(C)c3ncc([C@](F)(c4ccc(Cl)cc4)c4cncn4C)cc23)s1.Cc1ccc(-c2cc(=O)n(C)c3ncc([C@](N)(c4ccc(Cl)cc4)c4cncn4C)cc23)s1
InChIInChI=1S/C25H20ClFN4OS.C25H22ClN5OS/c2*1-15-4-9-21(33-15)19-11-23(32)31(3)24-20(19)10-17(12-29-24)25(27,22-13-28-14-30(22)2)16-5-7-18(26)8-6-16/h4-14H,1-3H3;4-14H,27H2,1-3H3/t2*25-/m11/s1
InChIKeyVLHOUKLNHPMHTP-PYZOFXEKSA-N
XLogP10.23
TPSA131.44 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.98
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one with MolForge

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Related Compounds

6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(4-methylthiophen-2-yl)-1,8-naphthyridin-2-one
CID 46202679
6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(4-methylthiophen-2-yl)-1,7-naphthyridin-2-one
CID 46202680
6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one
CID 46202682
6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,5-naphthyridin-2-one
CID 46203007
6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one
CID 59334714
6-[(S)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(4-methylthiophen-2-yl)-1,5-naphthyridin-2-one
CID 59334719
6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(6-fluoro-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one
CID 59334740
6-[(4-Chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one
CID 72257903
6-[(4-Chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(4-methylthiophen-2-yl)-1,5-naphthyridin-2-one
CID 72257907
6-[(4-Chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(4-methylthiophen-2-yl)-1,8-naphthyridin-2-one
CID 75146879
6-[(4-Chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(4-methylthiophen-2-yl)-1,7-naphthyridin-2-one
CID 75146880
6-[(4-Chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,7-naphthyridin-2-one
CID 75146882

Frequently Asked Questions

What is the IUPAC name of 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one (CID 161330136) is 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one is Cc1ccc(-c2cc(=O)n(C)c3ncc([C@](F)(c4ccc(Cl)cc4)c4cncn4C)cc23)s1.Cc1ccc(-c2cc(=O)n(C)c3ncc([C@](N)(c4ccc(Cl)cc4)c4cncn4C)cc23)s1.
What is the InChIKey of 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one?
The InChIKey is VLHOUKLNHPMHTP-PYZOFXEKSA-N. The full InChI is InChI=1S/C25H20ClFN4OS.C25H22ClN5OS/c2*1-15-4-9-21(33-15)19-11-23(32)31(3)24-20(19)10-17(12-29-24)25(27,22-13-28-14-30(22)2)16-5-7-18(26)8-6-16/h4-14H,1-3H3;4-14H,27H2,1-3H3/t2*25-/m11/s1.
What are the key properties of 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one?
6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one has a molecular weight of 954.98 g/mol, XLogP of 10.23, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one;6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(5-methylthiophen-2-yl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 161330136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).