(2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide

C22H22ClF2N5O4S — CID 164573822

IUPAC(2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)c(Cl)c1)[C@H]1CCN1S(=O)(=O)c1cc(C(F)F)cc2cn[nH]c12
InChIInChI=1S/C22H22ClF2N5O4S/c23-16-11-15(1-2-17(16)29-5-7-34-8-6-29)27-22(31)18-3-4-30(18)35(32,33)19-10-13(21(24)25)9-14-12-26-28-20(14)19/h1-2,9-12,18,21H,3-8H2,(H,26,28)(H,27,31)/t18-/m1/s1
InChIKeyWHKCLLCUCJJUBN-GOSISDBHSA-N
MW525.97 g/mol
LogP3.39
Rot. Bonds6

About (2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide

(2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide (PubChem CID 164573822) has the molecular formula C22H22ClF2N5O4S and a molecular weight of 525.97 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
PubChem CID164573822
Molecular FormulaC22H22ClF2N5O4S
Molecular Weight525.97 g/mol
Exact Mass525.10
IUPAC Name(2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)c(Cl)c1)[C@H]1CCN1S(=O)(=O)c1cc(C(F)F)cc2cn[nH]c12
InChIInChI=1S/C22H22ClF2N5O4S/c23-16-11-15(1-2-17(16)29-5-7-34-8-6-29)27-22(31)18-3-4-30(18)35(32,33)19-10-13(21(24)25)9-14-12-26-28-20(14)19/h1-2,9-12,18,21H,3-8H2,(H,26,28)(H,27,31)/t18-/m1/s1
InChIKeyWHKCLLCUCJJUBN-GOSISDBHSA-N
XLogP3.39
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.97
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3-chloro-4-morpholino-phenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
CID 167168310
2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methyl-amino]-N-(3-methyl-4-morpholino-phenyl)acetamide
CID 171395416
N-(3-fluoro-4-morpholino-phenyl)-2-[methyl-[(5-methyl-2H-indazol-7-yl)sulfonyl]amino]acetamide
CID 171395441
N-(3-chloro-4-morpholino-phenyl)-2-[(3-fluoro-5-methyl-1H-indazol-7-yl)sulfonyl-methyl-amino]acetamide
CID 171395596
(2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
CID 164573572
(2R)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
CID 167168390
N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
CID 171442742
N-(3-chloro-4-morpholino-phenyl)-2-[(5-cyclopropyl-1H-indazol-7-yl)sulfonyl-methyl-amino]acetamide
CID 164573440
US20240132480, Example 32
CID 164573674
US20240132480, Example 153
CID 164573729
2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methyl-amino]-N-(3-chloro-4-morpholino-phenyl)acetamide
CID 164573911
N-(3-chloro-4-morpholino-phenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methyl-amino]acetamide
CID 167168231

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide?
The IUPAC name of (2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide (CID 164573822) is (2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide?
The canonical SMILES for (2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide is O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)[C@H]1CCN1S(=O)(=O)c1cc(C(F)F)cc2cn[nH]c12.
What is the InChIKey of (2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide?
The InChIKey is WHKCLLCUCJJUBN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClF2N5O4S/c23-16-11-15(1-2-17(16)29-5-7-34-8-6-29)27-22(31)18-3-4-30(18)35(32,33)19-10-13(21(24)25)9-14-12-26-28-20(14)19/h1-2,9-12,18,21H,3-8H2,(H,26,28)(H,27,31)/t18-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide?
(2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide has a molecular weight of 525.97 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide is sourced from PubChem (CID 164573822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).