3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one

C25H20F2N4O4S — CID 58132921

IUPAC3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(C)(=O)=O)n(Cc3cc4cn[nH]c4cc3F)c2cc1F
InChIInChI=1S/C25H20F2N4O4S/c1-13-6-17-21(9-18(13)26)31(11-15-7-14-10-29-30-20(14)8-19(15)27)24(22(32)12-36(2,34)35)23(17)16-4-3-5-28-25(16)33/h3-10H,11-12H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyLKSJRSOSGYHRHX-UHFFFAOYSA-N
MW510.52 g/mol
LogP3.74
Rot. Bonds6

About 3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one

3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one (PubChem CID 58132921) has the molecular formula C25H20F2N4O4S and a molecular weight of 510.52 g/mol. Its IUPAC name is 3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one
PubChem CID58132921
Molecular FormulaC25H20F2N4O4S
Molecular Weight510.52 g/mol
Exact Mass510.12
IUPAC Name3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(C)(=O)=O)n(Cc3cc4cn[nH]c4cc3F)c2cc1F
InChIInChI=1S/C25H20F2N4O4S/c1-13-6-17-21(9-18(13)26)31(11-15-7-14-10-29-30-20(14)8-19(15)27)24(22(32)12-36(2,34)35)23(17)16-4-3-5-28-25(16)33/h3-10H,11-12H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyLKSJRSOSGYHRHX-UHFFFAOYSA-N
XLogP3.74
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-(4-fluorobenzyl)-6-(7-hydroxy-1-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-4-yl)ethanesulfonamide
CID 148928582
US10947222, Example 54
CID 134534491
US10947222, Example 38
CID 134534492
US10947222, Example 56
CID 134534494
US10947222, Example 61
CID 139465044
N-{2-[2-(4-Fluorophenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-1H-indole-5-carboxamide
CID 91892648
N-[(6-fluoro-1-methyl-1H-indazol-7-yl)methyl]-1,5-dimethyl-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonyl}-1H-pyrrole-2-carboxamide
CID 176730634
N-[7-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,3-dihydro-1H-isoindol-5-yl]-6-fluoro-1H-indazole-4-carboxamide
CID 177665373
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 10185463
3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide
CID 42644159
N-(4-fluorophenyl)-4-[3-(1-methylindol-3-yl)-2-oxopropyl]-1H-pyrazole-5-carboxamide
CID 58091078
N-(4-fluorophenyl)-4-[3-(1H-indol-3-yl)-2-oxopropyl]-1H-pyrazole-5-carboxamide
CID 58091114

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one (CID 58132921) is 3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(C)(=O)=O)n(Cc3cc4cn[nH]c4cc3F)c2cc1F.
What is the InChIKey of 3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one?
The InChIKey is LKSJRSOSGYHRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O4S/c1-13-6-17-21(9-18(13)26)31(11-15-7-14-10-29-30-20(14)8-19(15)27)24(22(32)12-36(2,34)35)23(17)16-4-3-5-28-25(16)33/h3-10H,11-12H2,1-2H3,(H,28,33)(H,29,30).
What are the key properties of 3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one?
3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one has a molecular weight of 510.52 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 58132921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).