N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

C35H31F6N5O5S — CID 135241896

About N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 135241896) has the molecular formula C35H31F6N5O5S and a molecular weight of 747.72 g/mol. Its IUPAC name is N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
• PubChem CID: 135241896
• Molecular Formula: C35H31F6N5O5S
• Molecular Weight: 747.72 g/mol
• Exact Mass: 747.20
• IUPAC Name: N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
• SMILES: O=C(NOCc1ccccc1)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)C2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
• InChI: InChI=1S/C35H31F6N5O5S/c36-24-15-22(34(47)44-51-19-20-7-3-1-4-8-20)11-12-26(24)45(18-23-16-43-25(17-42-23)21-9-5-2-6-10-21)35(48)27-13-14-46(27)52(49,50)33-31(40)29(38)28(37)30(39)32(33)41/h1,3-4,7-8,11-12,15-17,21,27H,2,5-6,9-10,13-14,18-19H2,(H,44,47)
• InChIKey: YSRAVGRKLRKHGG-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.72
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The IUPAC name of N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 135241896) is N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

What is the SMILES notation for N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The canonical SMILES for N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is O=C(NOCc1ccccc1)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)C2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1.

What is the InChIKey of N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The InChIKey is YSRAVGRKLRKHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F6N5O5S/c36-24-15-22(34(47)44-51-19-20-7-3-1-4-8-20)11-12-26(24)45(18-23-16-43-25(17-42-23)21-9-5-2-6-10-21)35(48)27-13-14-46(27)52(49,50)33-31(40)29(38)28(37)30(39)32(33)41/h1,3-4,7-8,11-12,15-17,21,27H,2,5-6,9-10,13-14,18-19H2,(H,44,47).

What are the key properties of N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 747.72 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 135241896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).