2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide

C24H29FN4O6S2 — CID 71556247

IUPAC2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)NS(C)(=O)=O)c4ccc(F)cc43)C2)cc1
InChIInChI=1S/C24H29FN4O6S2/c1-15(2)35-18-6-8-19(9-7-18)37(33,34)28-13-16(3)23(14-28)29-22-11-17(25)5-10-20(22)21(26-29)12-24(30)27-36(4,31)32/h5-11,15-16,23H,12-14H2,1-4H3,(H,27,30)/t16-,23+/m1/s1
InChIKeyFJDGIQFXHHWMSK-MWTRTKDXSA-N
MW552.65 g/mol
LogP2.46
Rot. Bonds8

About 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide

2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide (PubChem CID 71556247) has the molecular formula C24H29FN4O6S2 and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide
PubChem CID71556247
Molecular FormulaC24H29FN4O6S2
Molecular Weight552.65 g/mol
Exact Mass552.15
IUPAC Name2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)NS(C)(=O)=O)c4ccc(F)cc43)C2)cc1
InChIInChI=1S/C24H29FN4O6S2/c1-15(2)35-18-6-8-19(9-7-18)37(33,34)28-13-16(3)23(14-28)29-22-11-17(25)5-10-20(22)21(26-29)12-24(30)27-36(4,31)32/h5-11,15-16,23H,12-14H2,1-4H3,(H,27,30)/t16-,23+/m1/s1
InChIKeyFJDGIQFXHHWMSK-MWTRTKDXSA-N
XLogP2.46
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide?
The IUPAC name of 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide (CID 71556247) is 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide is CC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)NS(C)(=O)=O)c4ccc(F)cc43)C2)cc1.
What is the InChIKey of 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide?
The InChIKey is FJDGIQFXHHWMSK-MWTRTKDXSA-N. The full InChI is InChI=1S/C24H29FN4O6S2/c1-15(2)35-18-6-8-19(9-7-18)37(33,34)28-13-16(3)23(14-28)29-22-11-17(25)5-10-20(22)21(26-29)12-24(30)27-36(4,31)32/h5-11,15-16,23H,12-14H2,1-4H3,(H,27,30)/t16-,23+/m1/s1.
What are the key properties of 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide?
2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide has a molecular weight of 552.65 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 71556247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).