(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

C30H29F5N4O4S — CID 142404592

About (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 142404592) has the molecular formula C30H29F5N4O4S and a molecular weight of 636.64 g/mol. Its IUPAC name is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
• PubChem CID: 142404592
• Molecular Formula: C30H29F5N4O4S
• Molecular Weight: 636.64 g/mol
• Exact Mass: 636.18
• IUPAC Name: (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
• SMILES: O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(c1)CNC2O
• InChI: InChI=1S/C30H29F5N4O4S/c31-23-24(32)26(34)28(27(35)25(23)33)44(42,43)39-11-10-22(39)30(41)38(20-8-9-21-18(12-20)14-37-29(21)40)15-19-7-6-17(13-36-19)16-4-2-1-3-5-16/h6-9,12-13,16,22,29,37,40H,1-5,10-11,14-15H2/t22-,29?/m1/s1
• InChIKey: BCNGPPQVCDBUNM-DMDVIOLWSA-N
• XLogP: 4.92
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.64
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 142404592) is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(c1)CNC2O.

What is the InChIKey of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The InChIKey is BCNGPPQVCDBUNM-DMDVIOLWSA-N. The full InChI is InChI=1S/C30H29F5N4O4S/c31-23-24(32)26(34)28(27(35)25(23)33)44(42,43)39-11-10-22(39)30(41)38(20-8-9-21-18(12-20)14-37-29(21)40)15-19-7-6-17(13-36-19)16-4-2-1-3-5-16/h6-9,12-13,16,22,29,37,40H,1-5,10-11,14-15H2/t22-,29?/m1/s1.

What are the key properties of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 636.64 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 142404592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).