3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide

C26H23FN4O2S — CID 59553205

IUPAC3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide
SMILESCSc1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCCC4)c3)c3ccccc23)n1
InChIInChI=1S/C26H23FN4O2S/c1-34-26-28-11-10-24(30-26)33-23-9-8-22(20-6-2-3-7-21(20)23)29-25(32)17-14-18(27)16-19(15-17)31-12-4-5-13-31/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,32)
InChIKeyACJHDFBLLFPEMI-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.14
Rot. Bonds6

About 3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide

3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide (PubChem CID 59553205) has the molecular formula C26H23FN4O2S and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide
PubChem CID59553205
Molecular FormulaC26H23FN4O2S
Molecular Weight474.56 g/mol
Exact Mass474.15
IUPAC Name3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide
SMILESCSc1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCCC4)c3)c3ccccc23)n1
InChIInChI=1S/C26H23FN4O2S/c1-34-26-28-11-10-24(30-26)33-23-9-8-22(20-6-2-3-7-21(20)23)29-25(32)17-14-18(27)16-19(15-17)31-12-4-5-13-31/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,32)
InChIKeyACJHDFBLLFPEMI-UHFFFAOYSA-N
XLogP6.14
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide
CID 59553122
3-fluoro-5-piperidin-1-yl-N-[4-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]benzamide
CID 59553272
ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
CID 59553386
N-[4-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
CID 59553103
tert-butyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
CID 59553114
N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
CID 59660578
carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
CID 159743176
3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide
CID 59614465
3-fluoro-N-[4-(2-methylsulfonylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide
CID 59553095
3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide
CID 59553354
ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
CID 59553265
N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide
CID 59553499

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide (CID 59553205) is 3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide is CSc1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCCC4)c3)c3ccccc23)n1.
What is the InChIKey of 3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide?
The InChIKey is ACJHDFBLLFPEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2S/c1-34-26-28-11-10-24(30-26)33-23-9-8-22(20-6-2-3-7-21(20)23)29-25(32)17-14-18(27)16-19(15-17)31-12-4-5-13-31/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,32).
What are the key properties of 3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide?
3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide has a molecular weight of 474.56 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 59553205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).