2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide

C21H24FN5O5S — CID 171902335

IUPAC2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)NC2=CC=C(N3CCOCC3)C(=O)C2)c2n[nH]c(F)c2c1
InChIInChI=1S/C21H24FN5O5S/c1-13-9-15-20(24-25-21(15)22)18(10-13)33(30,31)26(2)12-19(29)23-14-3-4-16(17(28)11-14)27-5-7-32-8-6-27/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyCLQAWHHRPLVWQR-UHFFFAOYSA-N
MW477.52 g/mol
LogP0.82
Rot. Bonds6

About 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide

2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide (PubChem CID 171902335) has the molecular formula C21H24FN5O5S and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide.

Molecular Properties

Compound Name2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide
PubChem CID171902335
Molecular FormulaC21H24FN5O5S
Molecular Weight477.52 g/mol
Exact Mass477.15
IUPAC Name2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)NC2=CC=C(N3CCOCC3)C(=O)C2)c2n[nH]c(F)c2c1
InChIInChI=1S/C21H24FN5O5S/c1-13-9-15-20(24-25-21(15)22)18(10-13)33(30,31)26(2)12-19(29)23-14-3-4-16(17(28)11-14)27-5-7-32-8-6-27/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyCLQAWHHRPLVWQR-UHFFFAOYSA-N
XLogP0.82
TPSA124.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
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-[[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
2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
CID 164573558
N-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide
CID 164573723
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 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide?
The IUPAC name of 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide (CID 171902335) is 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide.
What is the SMILES notation for 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide?
The canonical SMILES for 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide is Cc1cc(S(=O)(=O)N(C)CC(=O)NC2=CC=C(N3CCOCC3)C(=O)C2)c2n[nH]c(F)c2c1.
What is the InChIKey of 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide?
The InChIKey is CLQAWHHRPLVWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O5S/c1-13-9-15-20(24-25-21(15)22)18(10-13)33(30,31)26(2)12-19(29)23-14-3-4-16(17(28)11-14)27-5-7-32-8-6-27/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,23,29)(H,24,25).
What are the key properties of 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide?
2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide has a molecular weight of 477.52 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(4-morpholin-4-yl-5-oxocyclohexa-1,3-dien-1-yl)acetamide is sourced from PubChem (CID 171902335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).