(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide

C28H27F2N5O3S — CID 155590886

IUPAC(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide
SMILESN#Cc1cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2cccnc2)cc(F)c1F
InChIInChI=1S/C28H27F2N5O3S/c29-25-14-24(13-21(15-31)27(25)30)39(37,38)35-12-10-26(35)28(36)34(23-7-4-11-32-17-23)18-22-9-8-20(16-33-22)19-5-2-1-3-6-19/h4,7-9,11,13-14,16-17,19,26H,1-3,5-6,10,12,18H2/t26-/m1/s1
InChIKeyMUZQOJFWRGVWBV-AREMUKBSSA-N
MW551.62 g/mol
LogP4.67
Rot. Bonds7

About (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide

(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide (PubChem CID 155590886) has the molecular formula C28H27F2N5O3S and a molecular weight of 551.62 g/mol. Its IUPAC name is (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide
PubChem CID155590886
Molecular FormulaC28H27F2N5O3S
Molecular Weight551.62 g/mol
Exact Mass551.18
IUPAC Name(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide
SMILESN#Cc1cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2cccnc2)cc(F)c1F
InChIInChI=1S/C28H27F2N5O3S/c29-25-14-24(13-21(15-31)27(25)30)39(37,38)35-12-10-26(35)28(36)34(23-7-4-11-32-17-23)18-22-9-8-20(16-33-22)19-5-2-1-3-6-19/h4,7-9,11,13-14,16-17,19,26H,1-3,5-6,10,12,18H2/t26-/m1/s1
InChIKeyMUZQOJFWRGVWBV-AREMUKBSSA-N
XLogP4.67
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
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
N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide
CID 165152849
(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide
CID 167677682
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)-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-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide
CID 155590643
(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
(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(6-cyclohexyl-3-pyridinyl)methyl]-N-(2-fluorophenyl)azetidine-2-carboxamide
CID 167542516
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide?
The IUPAC name of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide (CID 155590886) is (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide?
The canonical SMILES for (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide is N#Cc1cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2cccnc2)cc(F)c1F.
What is the InChIKey of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide?
The InChIKey is MUZQOJFWRGVWBV-AREMUKBSSA-N. The full InChI is InChI=1S/C28H27F2N5O3S/c29-25-14-24(13-21(15-31)27(25)30)39(37,38)35-12-10-26(35)28(36)34(23-7-4-11-32-17-23)18-22-9-8-20(16-33-22)19-5-2-1-3-6-19/h4,7-9,11,13-14,16-17,19,26H,1-3,5-6,10,12,18H2/t26-/m1/s1.
What are the key properties of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide?
(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide has a molecular weight of 551.62 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide is sourced from PubChem (CID 155590886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).