(2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid

C12H11F2N3O4S — CID 164573728

IUPAC(2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCN1S(=O)(=O)c1cc(C(F)F)cc2cn[nH]c12
InChIInChI=1S/C12H11F2N3O4S/c13-11(14)6-3-7-5-15-16-10(7)9(4-6)22(20,21)17-2-1-8(17)12(18)19/h3-5,8,11H,1-2H2,(H,15,16)(H,18,19)/t8-/m0/s1
InChIKeyONIZEWPKKXQNEN-QMMMGPOBSA-N
MW331.30 g/mol
LogP1.35
Rot. Bonds4

About (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid

(2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid (PubChem CID 164573728) has the molecular formula C12H11F2N3O4S and a molecular weight of 331.30 g/mol. Its IUPAC name is (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid
PubChem CID164573728
Molecular FormulaC12H11F2N3O4S
Molecular Weight331.30 g/mol
Exact Mass331.04
IUPAC Name(2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCN1S(=O)(=O)c1cc(C(F)F)cc2cn[nH]c12
InChIInChI=1S/C12H11F2N3O4S/c13-11(14)6-3-7-5-15-16-10(7)9(4-6)22(20,21)17-2-1-8(17)12(18)19/h3-5,8,11H,1-2H2,(H,15,16)(H,18,19)/t8-/m0/s1
InChIKeyONIZEWPKKXQNEN-QMMMGPOBSA-N
XLogP1.35
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide
CID 171442869
(2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
CID 171442835
N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
CID 171395599
(2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
CID 171442846
1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-quinolin-7-ylazetidine-2-carboxamide
CID 171395425
2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide
CID 164573684
(2S)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide
CID 171442826
1-(1H-pyrrol-3-ylsulfonyl)azetidine-2-carboxylic acid
CID 131140796
(2S)-1-cyclopropylsulfonylazetidine-2-carboxylic acid
CID 130608836
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068626
(2R)-1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069689
(2R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 122101498

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid (CID 164573728) is (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid is O=C(O)[C@@H]1CCN1S(=O)(=O)c1cc(C(F)F)cc2cn[nH]c12.
What is the InChIKey of (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid?
The InChIKey is ONIZEWPKKXQNEN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11F2N3O4S/c13-11(14)6-3-7-5-15-16-10(7)9(4-6)22(20,21)17-2-1-8(17)12(18)19/h3-5,8,11H,1-2H2,(H,15,16)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid?
(2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid has a molecular weight of 331.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 164573728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).