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

C27H25F5N4O4S — CID 165152971

IUPACN-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESO=C(C1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1cc[nH]c(=O)c1
InChIInChI=1S/C27H25F5N4O4S/c28-21-22(29)24(31)26(25(32)23(21)30)41(39,40)36-11-9-19(36)27(38)35(18-8-10-33-20(37)12-18)14-17-7-6-16(13-34-17)15-4-2-1-3-5-15/h6-8,10,12-13,15,19H,1-5,9,11,14H2,(H,33,37)
InChIKeyATWLLKQKLKXYIR-UHFFFAOYSA-N
MW596.58 g/mol
LogP4.51
Rot. Bonds7

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

N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 165152971) has the molecular formula C27H25F5N4O4S and a molecular weight of 596.58 g/mol. Its IUPAC name is N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
PubChem CID165152971
Molecular FormulaC27H25F5N4O4S
Molecular Weight596.58 g/mol
Exact Mass596.15
IUPAC NameN-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESO=C(C1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1cc[nH]c(=O)c1
InChIInChI=1S/C27H25F5N4O4S/c28-21-22(29)24(31)26(25(32)23(21)30)41(39,40)36-11-9-19(36)27(38)35(18-8-10-33-20(37)12-18)14-17-7-6-16(13-34-17)15-4-2-1-3-5-15/h6-8,10,12-13,15,19H,1-5,9,11,14H2,(H,33,37)
InChIKeyATWLLKQKLKXYIR-UHFFFAOYSA-N
XLogP4.51
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.58
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R)-N-(4-carbamoyl-3-hydroxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylazetidine-2-carboxamide
CID 158172632
N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 165153011
(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
N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide
CID 153301491
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
N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide
CID 165152849
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
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
(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide
CID 155590900
(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide
CID 155590886

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The IUPAC name of 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) is N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.
What is the SMILES notation for N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The canonical SMILES for N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-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(Cc1ccc(C2CCCCC2)cn1)c1cc[nH]c(=O)c1.
What is the InChIKey of N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The InChIKey is ATWLLKQKLKXYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N4O4S/c28-21-22(29)24(31)26(25(32)23(21)30)41(39,40)36-11-9-19(36)27(38)35(18-8-10-33-20(37)12-18)14-17-7-6-16(13-34-17)15-4-2-1-3-5-15/h6-8,10,12-13,15,19H,1-5,9,11,14H2,(H,33,37).
What are the key properties of N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 596.58 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 165152971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).