N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide

C28H29F2N3O4S — CID 165152849

IUPACN-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide
SMILESO=C(C1CCN1S(=O)(=O)c1cc(O)c(F)cc1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccccc1
InChIInChI=1S/C28H29F2N3O4S/c29-23-15-24(30)27(16-26(23)34)38(36,37)33-14-13-25(33)28(35)32(22-9-5-2-6-10-22)18-21-12-11-20(17-31-21)19-7-3-1-4-8-19/h2,5-6,9-12,15-17,19,25,34H,1,3-4,7-8,13-14,18H2
InChIKeyOGRIPUCTQZDNBL-UHFFFAOYSA-N
MW541.62 g/mol
LogP5.11
Rot. Bonds7

About N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide

N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide (PubChem CID 165152849) has the molecular formula C28H29F2N3O4S and a molecular weight of 541.62 g/mol. Its IUPAC name is N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide
PubChem CID165152849
Molecular FormulaC28H29F2N3O4S
Molecular Weight541.62 g/mol
Exact Mass541.18
IUPAC NameN-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide
SMILESO=C(C1CCN1S(=O)(=O)c1cc(O)c(F)cc1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccccc1
InChIInChI=1S/C28H29F2N3O4S/c29-23-15-24(30)27(16-26(23)34)38(36,37)33-14-13-25(33)28(35)32(22-9-5-2-6-10-22)18-21-12-11-20(17-31-21)19-7-3-1-4-8-19/h2,5-6,9-12,15-17,19,25,34H,1,3-4,7-8,13-14,18H2
InChIKeyOGRIPUCTQZDNBL-UHFFFAOYSA-N
XLogP5.11
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide
CID 155590886
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
(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
4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid
CID 167593784
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
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-(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]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide
CID 153301491
(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)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide
CID 155590878
(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

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide?
The IUPAC name of N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide (CID 165152849) is N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide.
What is the SMILES notation for N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide?
The canonical SMILES for N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide is O=C(C1CCN1S(=O)(=O)c1cc(O)c(F)cc1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccccc1.
What is the InChIKey of N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide?
The InChIKey is OGRIPUCTQZDNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O4S/c29-23-15-24(30)27(16-26(23)34)38(36,37)33-14-13-25(33)28(35)32(22-9-5-2-6-10-22)18-21-12-11-20(17-31-21)19-7-3-1-4-8-19/h2,5-6,9-12,15-17,19,25,34H,1,3-4,7-8,13-14,18H2.
What are the key properties of N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide?
N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 5.11, 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]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide is sourced from PubChem (CID 165152849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).