(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide

C30H30F2N4O3S — CID 167542516

About (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide

(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide (PubChem CID 167542516) has the molecular formula C30H30F2N4O3S and a molecular weight of 564.66 g/mol. Its IUPAC name is (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide
• PubChem CID: 167542516
• Molecular Formula: C30H30F2N4O3S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.20
• IUPAC Name: (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide
• SMILES: Cc1c(F)cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)nc2)c2ccccc2F)cc1C#N
• InChI: InChI=1S/C30H30F2N4O3S/c1-20-23(17-33)15-24(16-26(20)32)40(38,39)36-14-13-29(36)30(37)35(28-10-6-5-9-25(28)31)19-21-11-12-27(34-18-21)22-7-3-2-4-8-22/h5-6,9-12,15-16,18,22,29H,2-4,7-8,13-14,19H2,1H3/t29-/m1/s1
• InChIKey: FXCRLSXCKWINNT-GDLZYMKVSA-N
• XLogP: 5.58
• TPSA: 94.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide?

The IUPAC name of (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide (CID 167542516) is (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide.

What is the SMILES notation for (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide?

The canonical SMILES for (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide is Cc1c(F)cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)nc2)c2ccccc2F)cc1C#N.

What is the InChIKey of (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide?

The InChIKey is FXCRLSXCKWINNT-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30F2N4O3S/c1-20-23(17-33)15-24(16-26(20)32)40(38,39)36-14-13-29(36)30(37)35(28-10-6-5-9-25(28)31)19-21-11-12-27(34-18-21)22-7-3-2-4-8-22/h5-6,9-12,15-16,18,22,29H,2-4,7-8,13-14,19H2,1H3/t29-/m1/s1.

What are the key properties of (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide?

(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide has a molecular weight of 564.66 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide is sourced from PubChem (CID 167542516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).