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

C30H29F2N7O4S — CID 155590643

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

(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide (PubChem CID 155590643) has the molecular formula C30H29F2N7O4S and a molecular weight of 621.67 g/mol. Its IUPAC name is (2R)-1-(3-cyano-4,5-difluorophenyl)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-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide
• PubChem CID: 155590643
• Molecular Formula: C30H29F2N7O4S
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.20
• IUPAC Name: (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide
• SMILES: Cn1ncc2cc(N(Cc3cn(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3cc(F)c(F)c(C#N)c3)ccc2c1=O
• InChI: InChI=1S/C30H29F2N7O4S/c1-36-29(40)25-8-7-23(11-20(25)15-35-36)38(17-21-16-37(18-34-21)22-5-3-2-4-6-22)30(41)27-9-10-39(27)44(42,43)24-12-19(14-33)28(32)26(31)13-24/h7-8,11-13,15-16,18,22,27H,2-6,9-10,17H2,1H3/t27-/m1/s1
• InChIKey: DHFSBSQZNMRVNX-HHHXNRCGSA-N
• XLogP: 3.78
• TPSA: 134.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-cyano-4,5-difluorophenyl)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-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide (CID 155590643) is (2R)-1-(3-cyano-4,5-difluorophenyl)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-4,5-difluorophenyl)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-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide is Cn1ncc2cc(N(Cc3cn(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3cc(F)c(F)c(C#N)c3)ccc2c1=O.

What is the InChIKey of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide?

The InChIKey is DHFSBSQZNMRVNX-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H29F2N7O4S/c1-36-29(40)25-8-7-23(11-20(25)15-35-36)38(17-21-16-37(18-34-21)22-5-3-2-4-6-22)30(41)27-9-10-39(27)44(42,43)24-12-19(14-33)28(32)26(31)13-24/h7-8,11-13,15-16,18,22,27H,2-6,9-10,17H2,1H3/t27-/m1/s1.

What are the key properties of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide?

(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide has a molecular weight of 621.67 g/mol, XLogP of 3.78, 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-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide is sourced from PubChem (CID 155590643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).