4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide

C23H31F2N7O2S — CID 169124695

IUPAC4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
SMILES[H]N=[S@](C)(=O)c1cccc(NC(=O)c2c(C)nc(N3CCNCC3)nc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C23H31F2N7O2S/c1-16-19(21(33)29-17-5-3-6-18(15-17)35(2,26)34)20(31-11-4-7-23(24,25)8-12-31)30-22(28-16)32-13-9-27-10-14-32/h3,5-6,15,26-27H,4,7-14H2,1-2H3,(H,29,33)/t35-/m1/s1
InChIKeyCFOFAZSLGMCIQO-PGUFJCEWSA-N
MW507.61 g/mol
LogP3.11
Rot. Bonds5

About 4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide

4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide (PubChem CID 169124695) has the molecular formula C23H31F2N7O2S and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
PubChem CID169124695
Molecular FormulaC23H31F2N7O2S
Molecular Weight507.61 g/mol
Exact Mass507.22
IUPAC Name4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
SMILES[H]N=[S@](C)(=O)c1cccc(NC(=O)c2c(C)nc(N3CCNCC3)nc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C23H31F2N7O2S/c1-16-19(21(33)29-17-5-3-6-18(15-17)35(2,26)34)20(31-11-4-7-23(24,25)8-12-31)30-22(28-16)32-13-9-27-10-14-32/h3,5-6,15,26-27H,4,7-14H2,1-2H3,(H,29,33)/t35-/m1/s1
InChIKeyCFOFAZSLGMCIQO-PGUFJCEWSA-N
XLogP3.11
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124719
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-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124168
2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169125019
6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124179
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124279
2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169124186
3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 169124694
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide
CID 169263976
4-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-6-methyl-2-methylsulfinylpyrimidine-5-carboxamide;ethane;molecular hydrogen
CID 176694016
6-(4,4-difluoroazepan-1-yl)-4-methyl-5-N-(3-methylphenyl)pyridine-2,5-dicarboxamide
CID 169124576
3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane
CID 169124795

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide (CID 169124695) is 4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide is [H]N=[S@](C)(=O)c1cccc(NC(=O)c2c(C)nc(N3CCNCC3)nc2N2CCCC(F)(F)CC2)c1.
What is the InChIKey of 4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide?
The InChIKey is CFOFAZSLGMCIQO-PGUFJCEWSA-N. The full InChI is InChI=1S/C23H31F2N7O2S/c1-16-19(21(33)29-17-5-3-6-18(15-17)35(2,26)34)20(31-11-4-7-23(24,25)8-12-31)30-22(28-16)32-13-9-27-10-14-32/h3,5-6,15,26-27H,4,7-14H2,1-2H3,(H,29,33)/t35-/m1/s1.
What are the key properties of 4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide?
4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 169124695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).