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

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

(2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylazetidine-2-carboxamide (PubChem CID 167647739) has the molecular formula C31H29F4N5O4S and a molecular weight of 643.66 g/mol. Its IUPAC name is (2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

Compound Name	(2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylazetidine-2-carboxamide
PubChem CID	167647739
Molecular Formula	C31H29F4N5O4S
Molecular Weight	643.66 g/mol
Exact Mass	643.19
IUPAC Name	(2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylazetidine-2-carboxamide
SMILES	Cc1c(F)c(F)c(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2cccc(C3CCCCC3)n2)c2ccc3c(=O)[nH]ncc3c2)c(F)c1F
InChI	InChI=1S/C31H29F4N5O4S/c1-17-25(32)27(34)29(28(35)26(17)33)45(43,44)40-13-12-24(40)31(42)39(21-10-11-22-19(14-21)15-36-38-30(22)41)16-20-8-5-9-23(37-20)18-6-3-2-4-7-18/h5,8-11,14-15,18,24H,2-4,6-7,12-13,16H2,1H3,(H,38,41)/t24-/m1/s1
InChIKey	BJTZLIKGBZYDDD-XMMPIXPASA-N
XLogP	5.23
TPSA	116.33 Å²
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	643.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylazetidine-2-carboxamide?

The IUPAC name of (2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylazetidine-2-carboxamide (CID 167647739) is (2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylazetidine-2-carboxamide.

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

The canonical SMILES for (2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylazetidine-2-carboxamide is Cc1c(F)c(F)c(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2cccc(C3CCCCC3)n2)c2ccc3c(=O)[nH]ncc3c2)c(F)c1F.

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

The InChIKey is BJTZLIKGBZYDDD-XMMPIXPASA-N. The full InChI is InChI=1S/C31H29F4N5O4S/c1-17-25(32)27(34)29(28(35)26(17)33)45(43,44)40-13-12-24(40)31(42)39(21-10-11-22-19(14-21)15-36-38-30(22)41)16-20-8-5-9-23(37-20)18-6-3-2-4-7-18/h5,8-11,14-15,18,24H,2-4,6-7,12-13,16H2,1H3,(H,38,41)/t24-/m1/s1.

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

(2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 643.66 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 167647739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).