(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide

C31H28F2N6O4S — CID 155590900

About (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide

(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide (PubChem CID 155590900) has the molecular formula C31H28F2N6O4S and a molecular weight of 618.67 g/mol. Its IUPAC name is (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide
• PubChem CID: 155590900
• Molecular Formula: C31H28F2N6O4S
• Molecular Weight: 618.67 g/mol
• Exact Mass: 618.19
• IUPAC Name: (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide
• SMILES: N#Cc1cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccc3c(=O)[nH]ncc3c2)cc(F)c1F
• InChI: InChI=1S/C31H28F2N6O4S/c32-27-14-25(13-21(15-34)29(27)33)44(42,43)39-11-10-28(39)31(41)38(24-8-9-26-22(12-24)17-36-37-30(26)40)18-23-7-6-20(16-35-23)19-4-2-1-3-5-19/h6-9,12-14,16-17,19,28H,1-5,10-11,18H2,(H,37,40)/t28-/m1/s1
• InChIKey: CHOKTZZPEVUPHB-MUUNZHRXSA-N
• XLogP: 4.51
• TPSA: 140.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.67
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide?

The IUPAC name of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide (CID 155590900) is (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide.

What is the SMILES notation for (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide?

The canonical SMILES for (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide is N#Cc1cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccc3c(=O)[nH]ncc3c2)cc(F)c1F.

What is the InChIKey of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide?

The InChIKey is CHOKTZZPEVUPHB-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H28F2N6O4S/c32-27-14-25(13-21(15-34)29(27)33)44(42,43)39-11-10-28(39)31(41)38(24-8-9-26-22(12-24)17-36-37-30(26)40)18-23-7-6-20(16-35-23)19-4-2-1-3-5-19/h6-9,12-14,16-17,19,28H,1-5,10-11,18H2,(H,37,40)/t28-/m1/s1.

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

(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide has a molecular weight of 618.67 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide is sourced from PubChem (CID 155590900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).