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

C18H16FN5O5S — CID 164573676

IUPAC(2S)-1-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
SMILESCn1ccc(NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(C=O)cc3c(F)[nH]nc23)cc1=O
InChIInChI=1S/C18H16FN5O5S/c1-23-4-2-11(8-15(23)26)20-18(27)13-3-5-24(13)30(28,29)14-7-10(9-25)6-12-16(14)21-22-17(12)19/h2,4,6-9,13H,3,5H2,1H3,(H,20,27)(H,21,22)/t13-/m0/s1
InChIKeyRBDAAJUIIAIJJN-ZDUSSCGKSA-N
MW433.42 g/mol
LogP0.61
Rot. Bonds5

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

(2S)-1-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide (PubChem CID 164573676) has the molecular formula C18H16FN5O5S and a molecular weight of 433.42 g/mol. Its IUPAC name is (2S)-1-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
PubChem CID164573676
Molecular FormulaC18H16FN5O5S
Molecular Weight433.42 g/mol
Exact Mass433.09
IUPAC Name(2S)-1-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
SMILESCn1ccc(NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(C=O)cc3c(F)[nH]nc23)cc1=O
InChIInChI=1S/C18H16FN5O5S/c1-23-4-2-11(8-15(23)26)20-18(27)13-3-5-24(13)30(28,29)14-7-10(9-25)6-12-16(14)21-22-17(12)19/h2,4,6-9,13H,3,5H2,1H3,(H,20,27)(H,21,22)/t13-/m0/s1
InChIKeyRBDAAJUIIAIJJN-ZDUSSCGKSA-N
XLogP0.61
TPSA134.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N~2~-methyl-N~2~-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)glycinamide
CID 155387744
US20240132480, Example 43
CID 164573492
US20240132480, Example 152
CID 164573518
2-[[5-(difluoromethyl)-3-fluoro-1H-indazol-7-yl]sulfonyl-methyl-amino]-N-(1-methyl-2-oxo-4-pyridyl)acetamide
CID 164573816
2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methyl-amino]-N-(1-methyl-2-oxo-4-pyridyl)acetamide
CID 171395558
2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methyl-amino]-N-(1-methyl-2-oxo-4-pyridyl)acetamide
CID 171395588
2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
CID 164573558
3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide
CID 164573610
2-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
CID 164573683
3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide
CID 164573776
3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-2H-indazole-5-carboxamide
CID 164573859
2-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
CID 167168311

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide (CID 164573676) is (2S)-1-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3-fluoro-5-formyl-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(C=O)cc3c(F)[nH]nc23)cc1=O.
What is the InChIKey of (2S)-1-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
The InChIKey is RBDAAJUIIAIJJN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16FN5O5S/c1-23-4-2-11(8-15(23)26)20-18(27)13-3-5-24(13)30(28,29)14-7-10(9-25)6-12-16(14)21-22-17(12)19/h2,4,6-9,13H,3,5H2,1H3,(H,20,27)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-1-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
(2S)-1-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide has a molecular weight of 433.42 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide is sourced from PubChem (CID 164573676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).