N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

C31H21F6N5O4S — CID 165152944

About N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 165152944) has the molecular formula C31H21F6N5O4S and a molecular weight of 673.60 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
• PubChem CID: 165152944
• Molecular Formula: C31H21F6N5O4S
• Molecular Weight: 673.60 g/mol
• Exact Mass: 673.12
• IUPAC Name: N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
• SMILES: Cn1ncc2cc(N(Cc3ccc(-c4ccc(F)cc4)cn3)C(=O)C3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O
• InChI: InChI=1S/C31H21F6N5O4S/c1-40-30(43)22-9-8-21(12-18(22)14-39-40)41(15-20-7-4-17(13-38-20)16-2-5-19(32)6-3-16)31(44)23-10-11-42(23)47(45,46)29-27(36)25(34)24(33)26(35)28(29)37/h2-9,12-14,23H,10-11,15H2,1H3
• InChIKey: OAVVRGUXVOGVBK-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 105.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.60
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The IUPAC name of N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 165152944) is N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

What is the SMILES notation for N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The canonical SMILES for N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is Cn1ncc2cc(N(Cc3ccc(-c4ccc(F)cc4)cn3)C(=O)C3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O.

What is the InChIKey of N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The InChIKey is OAVVRGUXVOGVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F6N5O4S/c1-40-30(43)22-9-8-21(12-18(22)14-39-40)41(15-20-7-4-17(13-38-20)16-2-5-19(32)6-3-16)31(44)23-10-11-42(23)47(45,46)29-27(36)25(34)24(33)26(35)28(29)37/h2-9,12-14,23H,10-11,15H2,1H3.

What are the key properties of N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 673.60 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 165152944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).