7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one

C30H33FN6O2S — CID 176707791

IUPAC7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2S(C)=O)ccc(-c2cn(-c3cnc(C)nc3)nc2C)n(C)c(=O)c(C)c1
InChIInChI=1S/C30H33FN6O2S/c1-18-12-19(2)30(38)36(6)28(26-17-37(35-21(26)4)25-15-32-22(5)33-16-25)11-8-23(13-18)20(3)34-27-10-9-24(31)14-29(27)40(7)39/h8-17,20,34H,1-7H3/b18-13+,19-12-,23-8+,28-11+/t20-,40?/m1/s1
InChIKeySUHGHGNEYLYZMQ-YPHDBRNTSA-N
MW560.70 g/mol
LogP5.44
Rot. Bonds6

About 7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one

7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one (PubChem CID 176707791) has the molecular formula C30H33FN6O2S and a molecular weight of 560.70 g/mol. Its IUPAC name is 7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one.

Molecular Properties

Compound Name7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one
PubChem CID176707791
Molecular FormulaC30H33FN6O2S
Molecular Weight560.70 g/mol
Exact Mass560.24
IUPAC Name7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2S(C)=O)ccc(-c2cn(-c3cnc(C)nc3)nc2C)n(C)c(=O)c(C)c1
InChIInChI=1S/C30H33FN6O2S/c1-18-12-19(2)30(38)36(6)28(26-17-37(35-21(26)4)25-15-32-22(5)33-16-25)11-8-23(13-18)20(3)34-27-10-9-24(31)14-29(27)40(7)39/h8-17,20,34H,1-7H3/b18-13+,19-12-,23-8+,28-11+/t20-,40?/m1/s1
InChIKeySUHGHGNEYLYZMQ-YPHDBRNTSA-N
XLogP5.44
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one?
The IUPAC name of 7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one (CID 176707791) is 7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one.
What is the SMILES notation for 7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one?
The canonical SMILES for 7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one is Cc1cc([C@@H](C)Nc2ccc(F)cc2S(C)=O)ccc(-c2cn(-c3cnc(C)nc3)nc2C)n(C)c(=O)c(C)c1.
What is the InChIKey of 7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one?
The InChIKey is SUHGHGNEYLYZMQ-YPHDBRNTSA-N. The full InChI is InChI=1S/C30H33FN6O2S/c1-18-12-19(2)30(38)36(6)28(26-17-37(35-21(26)4)25-15-32-22(5)33-16-25)11-8-23(13-18)20(3)34-27-10-9-24(31)14-29(27)40(7)39/h8-17,20,34H,1-7H3/b18-13+,19-12-,23-8+,28-11+/t20-,40?/m1/s1.
What are the key properties of 7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one?
7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one has a molecular weight of 560.70 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one is sourced from PubChem (CID 176707791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).