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

C36H40F5N5O5SSi — CID 165152953

IUPAC(2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESC[Si](C)(C)CCOCn1ncc2cc(N(Cc3cccc(C4CCCCC4)n3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O
InChIInChI=1S/C36H40F5N5O5SSi/c1-53(2,3)17-16-51-21-45-35(47)26-13-12-25(18-23(26)19-42-45)44(20-24-10-7-11-27(43-24)22-8-5-4-6-9-22)36(48)28-14-15-46(28)52(49,50)34-32(40)30(38)29(37)31(39)33(34)41/h7,10-13,18-19,22,28H,4-6,8-9,14-17,20-21H2,1-3H3/t28-/m1/s1
InChIKeyIWEXHNISHHFKGM-MUUNZHRXSA-N
MW777.89 g/mol
LogP6.84
Rot. Bonds12

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

(2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 165152953) has the molecular formula C36H40F5N5O5SSi and a molecular weight of 777.89 g/mol. Its IUPAC name is (2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
PubChem CID165152953
Molecular FormulaC36H40F5N5O5SSi
Molecular Weight777.89 g/mol
Exact Mass777.24
IUPAC Name(2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESC[Si](C)(C)CCOCn1ncc2cc(N(Cc3cccc(C4CCCCC4)n3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O
InChIInChI=1S/C36H40F5N5O5SSi/c1-53(2,3)17-16-51-21-45-35(47)26-13-12-25(18-23(26)19-42-45)44(20-24-10-7-11-27(43-24)22-8-5-4-6-9-22)36(48)28-14-15-46(28)52(49,50)34-32(40)30(38)29(37)31(39)33(34)41/h7,10-13,18-19,22,28H,4-6,8-9,14-17,20-21H2,1-3H3/t28-/m1/s1
InChIKeyIWEXHNISHHFKGM-MUUNZHRXSA-N
XLogP6.84
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.89
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 165152845
(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
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
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
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride
CID 163360074
(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
N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 165152971
4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
CID 135257551
4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
CID 135242277
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 155662179
4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid
CID 135242312
(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide
CID 155590643

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The IUPAC name of (2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 165152953) is (2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is C[Si](C)(C)CCOCn1ncc2cc(N(Cc3cccc(C4CCCCC4)n3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O.
What is the InChIKey of (2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The InChIKey is IWEXHNISHHFKGM-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H40F5N5O5SSi/c1-53(2,3)17-16-51-21-45-35(47)26-13-12-25(18-23(26)19-42-45)44(20-24-10-7-11-27(43-24)22-8-5-4-6-9-22)36(48)28-14-15-46(28)52(49,50)34-32(40)30(38)29(37)31(39)33(34)41/h7,10-13,18-19,22,28H,4-6,8-9,14-17,20-21H2,1-3H3/t28-/m1/s1.
What are the key properties of (2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
(2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 777.89 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 165152953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).