N-[(4-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

C30H26F5N5O4S — CID 165152842

About N-[(4-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

N-[(4-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 165152842) has the molecular formula C30H26F5N5O4S and a molecular weight of 647.63 g/mol. Its IUPAC name is N-[(4-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
• PubChem CID: 165152842
• Molecular Formula: C30H26F5N5O4S
• Molecular Weight: 647.63 g/mol
• Exact Mass: 647.16
• IUPAC Name: N-[(4-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
• SMILES: O=C(C1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1cc(C2CCCCC2)ccn1)c1ccc2c(=O)[nH]ncc2c1
• InChI: InChI=1S/C30H26F5N5O4S/c31-23-24(32)26(34)28(27(35)25(23)33)45(43,44)40-11-9-22(40)30(42)39(20-6-7-21-18(13-20)14-37-38-29(21)41)15-19-12-17(8-10-36-19)16-4-2-1-3-5-16/h6-8,10,12-14,16,22H,1-5,9,11,15H2,(H,38,41)
• InChIKey: AVUQNMOLMYSIEN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
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 N-[(4-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The IUPAC name of N-[(4-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 165152842) is N-[(4-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

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

The canonical SMILES for N-[(4-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is O=C(C1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1cc(C2CCCCC2)ccn1)c1ccc2c(=O)[nH]ncc2c1.

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

The InChIKey is AVUQNMOLMYSIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5N5O4S/c31-23-24(32)26(34)28(27(35)25(23)33)45(43,44)40-11-9-22(40)30(42)39(20-6-7-21-18(13-20)14-37-38-29(21)41)15-19-12-17(8-10-36-19)16-4-2-1-3-5-16/h6-8,10,12-14,16,22H,1-5,9,11,15H2,(H,38,41).

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

N-[(4-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 647.63 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 165152842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).