(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide

C31H32FN7O4S — CID 167596716

IUPAC(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide
SMILESCc1c(F)cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2cn(C3CCCCC3)cn2)c2ccc3c(=O)n(C)ncc3c2)cc1C#N
InChIInChI=1S/C31H32FN7O4S/c1-20-21(15-33)13-26(14-28(20)32)44(42,43)39-11-10-29(39)31(41)38(18-23-17-37(19-34-23)24-6-4-3-5-7-24)25-8-9-27-22(12-25)16-35-36(2)30(27)40/h8-9,12-14,16-17,19,24,29H,3-7,10-11,18H2,1-2H3/t29-/m1/s1
InChIKeyBLFSHMQSXZLJPY-GDLZYMKVSA-N
MW617.71 g/mol
LogP3.95
Rot. Bonds7

About (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide

(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide (PubChem CID 167596716) has the molecular formula C31H32FN7O4S and a molecular weight of 617.71 g/mol. Its IUPAC name is (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide
PubChem CID167596716
Molecular FormulaC31H32FN7O4S
Molecular Weight617.71 g/mol
Exact Mass617.22
IUPAC Name(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide
SMILESCc1c(F)cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2cn(C3CCCCC3)cn2)c2ccc3c(=O)n(C)ncc3c2)cc1C#N
InChIInChI=1S/C31H32FN7O4S/c1-20-21(15-33)13-26(14-28(20)32)44(42,43)39-11-10-29(39)31(41)38(18-23-17-37(19-34-23)24-6-4-3-5-7-24)25-8-9-27-22(12-25)16-35-36(2)30(27)40/h8-9,12-14,16-17,19,24,29H,3-7,10-11,18H2,1-2H3/t29-/m1/s1
InChIKeyBLFSHMQSXZLJPY-GDLZYMKVSA-N
XLogP3.95
TPSA134.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.71
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide?
The IUPAC name of (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide (CID 167596716) is (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide?
The canonical SMILES for (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide is Cc1c(F)cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2cn(C3CCCCC3)cn2)c2ccc3c(=O)n(C)ncc3c2)cc1C#N.
What is the InChIKey of (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide?
The InChIKey is BLFSHMQSXZLJPY-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H32FN7O4S/c1-20-21(15-33)13-26(14-28(20)32)44(42,43)39-11-10-29(39)31(41)38(18-23-17-37(19-34-23)24-6-4-3-5-7-24)25-8-9-27-22(12-25)16-35-36(2)30(27)40/h8-9,12-14,16-17,19,24,29H,3-7,10-11,18H2,1-2H3/t29-/m1/s1.
What are the key properties of (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide?
(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide has a molecular weight of 617.71 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide is sourced from PubChem (CID 167596716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).