(2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide

C17H15BrFN5O4S — CID 164573746

IUPAC(2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
SMILESCn1ccc(NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Br)cc3c(F)[nH]nc23)cc1=O
InChIInChI=1S/C17H15BrFN5O4S/c1-23-4-2-10(8-14(23)25)20-17(26)12-3-5-24(12)29(27,28)13-7-9(18)6-11-15(13)21-22-16(11)19/h2,4,6-8,12H,3,5H2,1H3,(H,20,26)(H,21,22)/t12-/m0/s1
InChIKeyHFKDWWLLOUPPTK-LBPRGKRZSA-N
MW484.31 g/mol
LogP1.56
Rot. Bonds4

About (2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide

(2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide (PubChem CID 164573746) has the molecular formula C17H15BrFN5O4S and a molecular weight of 484.31 g/mol. Its IUPAC name is (2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
PubChem CID164573746
Molecular FormulaC17H15BrFN5O4S
Molecular Weight484.31 g/mol
Exact Mass483.00
IUPAC Name(2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
SMILESCn1ccc(NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Br)cc3c(F)[nH]nc23)cc1=O
InChIInChI=1S/C17H15BrFN5O4S/c1-23-4-2-10(8-14(23)25)20-17(26)12-3-5-24(12)29(27,28)13-7-9(18)6-11-15(13)21-22-16(11)19/h2,4,6-8,12H,3,5H2,1H3,(H,20,26)(H,21,22)/t12-/m0/s1
InChIKeyHFKDWWLLOUPPTK-LBPRGKRZSA-N
XLogP1.56
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide with MolForge

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Related Compounds

US20240132480, Example 152
CID 164573518
2-[(5-fluoro-2H-indazol-7-yl)sulfonyl-methyl-amino]-N-(1-methyl-2-oxo-4-pyridyl)acetamide
CID 171395535
2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methyl-amino]-N-(1-methyl-2-oxo-4-pyridyl)acetamide
CID 171395558
US20240132480, Example 148
CID 171442839
2-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
CID 164573449
2-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
CID 164573796
1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
CID 174229752
1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridyl)azetidine-2-carboxamide
CID 171395532
2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methyl-amino]-N-(1-methyl-2-oxo-4-pyridyl)acetamide
CID 171395569
(2S)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
CID 164573872

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide (CID 164573746) is (2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide is Cn1ccc(NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Br)cc3c(F)[nH]nc23)cc1=O.
What is the InChIKey of (2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
The InChIKey is HFKDWWLLOUPPTK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15BrFN5O4S/c1-23-4-2-10(8-14(23)25)20-17(26)12-3-5-24(12)29(27,28)13-7-9(18)6-11-15(13)21-22-16(11)19/h2,4,6-8,12H,3,5H2,1H3,(H,20,26)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
(2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide has a molecular weight of 484.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-bromo-3-fluoro-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide is sourced from PubChem (CID 164573746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).