4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen

C23H34F2N4O2S — CID 176694016

IUPAC4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen
SMILESCC.CCc1cccc(NC(=O)c2c(C)nc(S(C)=O)nc2N2CCCC(F)(F)CC2)c1.[H][H]
InChIInChI=1S/C21H26F2N4O2S.C2H6.H2/c1-4-15-7-5-8-16(13-15)25-19(28)17-14(2)24-20(30(3)29)26-18(17)27-11-6-9-21(22,23)10-12-27;1-2;/h5,7-8,13H,4,6,9-12H2,1-3H3,(H,25,28);1-2H3;1H
InChIKeyPJLQBRCKGWXJRX-UHFFFAOYSA-N
MW468.61 g/mol
LogP5.23
Rot. Bonds5

About 4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen

4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen (PubChem CID 176694016) has the molecular formula C23H34F2N4O2S and a molecular weight of 468.61 g/mol. Its IUPAC name is 4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen
PubChem CID176694016
Molecular FormulaC23H34F2N4O2S
Molecular Weight468.61 g/mol
Exact Mass468.24
IUPAC Name4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen
SMILESCC.CCc1cccc(NC(=O)c2c(C)nc(S(C)=O)nc2N2CCCC(F)(F)CC2)c1.[H][H]
InChIInChI=1S/C21H26F2N4O2S.C2H6.H2/c1-4-15-7-5-8-16(13-15)25-19(28)17-14(2)24-20(30(3)29)26-18(17)27-11-6-9-21(22,23)10-12-27;1-2;/h5,7-8,13H,4,6,9-12H2,1-3H3,(H,25,28);1-2H3;1H
InChIKeyPJLQBRCKGWXJRX-UHFFFAOYSA-N
XLogP5.23
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-2-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-4-methylpyridine-3-carboxamide;ethane;molecular hydrogen
CID 169123770
4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 169124695
6-(4,4-difluoroazepan-1-yl)-4-methyl-5-N-(3-methylphenyl)pyridine-2,5-dicarboxamide
CID 169124576
5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169123723
2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen
CID 176694721
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide
CID 169124316
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124719
2-(4,4-difluoroazepan-1-yl)-5-(3,3-difluoroazetidin-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169124720
6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide
CID 169124651
3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide
CID 176694743
5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169124049
2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169124775

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen?
The IUPAC name of 4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen (CID 176694016) is 4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen.
What is the SMILES notation for 4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen?
The canonical SMILES for 4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen is CC.CCc1cccc(NC(=O)c2c(C)nc(S(C)=O)nc2N2CCCC(F)(F)CC2)c1.[H][H].
What is the InChIKey of 4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen?
The InChIKey is PJLQBRCKGWXJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2S.C2H6.H2/c1-4-15-7-5-8-16(13-15)25-19(28)17-14(2)24-20(30(3)29)26-18(17)27-11-6-9-21(22,23)10-12-27;1-2;/h5,7-8,13H,4,6,9-12H2,1-3H3,(H,25,28);1-2H3;1H.
What are the key properties of 4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen?
4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen has a molecular weight of 468.61 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 176694016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).