3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile

C27H19ClFN5O — CID 46203632

IUPAC3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile
SMILESCn1cncc1[C@@](F)(c1ccc(Cl)cc1)c1cnc2c(c1)c(-c1cccc(C#N)c1)cc(=O)n2C
InChIInChI=1S/C27H19ClFN5O/c1-33-16-31-15-24(33)27(29,19-6-8-21(28)9-7-19)20-11-23-22(18-5-3-4-17(10-18)13-30)12-25(35)34(2)26(23)32-14-20/h3-12,14-16H,1-2H3/t27-/m1/s1
InChIKeyJDMRQKCFVDDBJT-HHHXNRCGSA-N
MW483.93 g/mol
LogP5.12
Rot. Bonds4

About 3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile

3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile (PubChem CID 46203632) has the molecular formula C27H19ClFN5O and a molecular weight of 483.93 g/mol. Its IUPAC name is 3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile
PubChem CID46203632
Molecular FormulaC27H19ClFN5O
Molecular Weight483.93 g/mol
Exact Mass483.13
IUPAC Name3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile
SMILESCn1cncc1[C@@](F)(c1ccc(Cl)cc1)c1cnc2c(c1)c(-c1cccc(C#N)c1)cc(=O)n2C
InChIInChI=1S/C27H19ClFN5O/c1-33-16-31-15-24(33)27(29,19-6-8-21(28)9-7-19)20-11-23-22(18-5-3-4-17(10-18)13-30)12-25(35)34(2)26(23)32-14-20/h3-12,14-16H,1-2H3/t27-/m1/s1
InChIKeyJDMRQKCFVDDBJT-HHHXNRCGSA-N
XLogP5.12
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.93
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile?
The IUPAC name of 3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile (CID 46203632) is 3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile.
What is the SMILES notation for 3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile?
The canonical SMILES for 3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile is Cn1cncc1[C@@](F)(c1ccc(Cl)cc1)c1cnc2c(c1)c(-c1cccc(C#N)c1)cc(=O)n2C.
What is the InChIKey of 3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile?
The InChIKey is JDMRQKCFVDDBJT-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H19ClFN5O/c1-33-16-31-15-24(33)27(29,19-6-8-21(28)9-7-19)20-11-23-22(18-5-3-4-17(10-18)13-30)12-25(35)34(2)26(23)32-14-20/h3-12,14-16H,1-2H3/t27-/m1/s1.
What are the key properties of 3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile?
3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile has a molecular weight of 483.93 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile is sourced from PubChem (CID 46203632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).