2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide

C20H22FN5OS — CID 51938661

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide
SMILESCc1cc(C)nc(SCC(=O)N[C@@H](C)c2cnn(-c3ccc(F)cc3)c2C)n1
InChIInChI=1S/C20H22FN5OS/c1-12-9-13(2)24-20(23-12)28-11-19(27)25-14(3)18-10-22-26(15(18)4)17-7-5-16(21)6-8-17/h5-10,14H,11H2,1-4H3,(H,25,27)/t14-/m0/s1
InChIKeySPMHRTYUQBQZMO-AWEZNQCLSA-N
MW399.50 g/mol
LogP3.70
Rot. Bonds6

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide (PubChem CID 51938661) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide
PubChem CID51938661
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide
SMILESCc1cc(C)nc(SCC(=O)N[C@@H](C)c2cnn(-c3ccc(F)cc3)c2C)n1
InChIInChI=1S/C20H22FN5OS/c1-12-9-13(2)24-20(23-12)28-11-19(27)25-14(3)18-10-22-26(15(18)4)17-7-5-16(21)6-8-17/h5-10,14H,11H2,1-4H3,(H,25,27)/t14-/m0/s1
InChIKeySPMHRTYUQBQZMO-AWEZNQCLSA-N
XLogP3.70
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[2-[[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 52523483
(2S)-N-[2-[[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 52523485
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide
CID 55592788
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55578525
2-(5-fluoro-2-methylphenyl)-N-[(1R)-1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]acetamide
CID 97152826
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119729044
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CID 55592890
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 55592695
5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 55830958
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55578970
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119292381
N-ethyl-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 61273138

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide (CID 51938661) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide is Cc1cc(C)nc(SCC(=O)N[C@@H](C)c2cnn(-c3ccc(F)cc3)c2C)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide?
The InChIKey is SPMHRTYUQBQZMO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-12-9-13(2)24-20(23-12)28-11-19(27)25-14(3)18-10-22-26(15(18)4)17-7-5-16(21)6-8-17/h5-10,14H,11H2,1-4H3,(H,25,27)/t14-/m0/s1.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide has a molecular weight of 399.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide is sourced from PubChem (CID 51938661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).