2-[6-fluoro-1-[(3R,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C29H31FN4O6S — CID 90273979

IUPAC2-[6-fluoro-1-[(3R,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCc1cccn(C[C@H]2C[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)CN2S(=O)(=O)c2ccc(OC(C)C)cc2)c1=O
InChIInChI=1S/C29H31FN4O6S/c1-18(2)40-23-7-9-24(10-8-23)41(38,39)33-17-22(14-21(33)16-32-12-4-5-19(3)29(32)37)34-27-13-20(30)6-11-25(27)26(31-34)15-28(35)36/h4-13,18,21-22H,14-17H2,1-3H3,(H,35,36)/t21-,22-/m1/s1
InChIKeySSNWUJKUSGNILN-FGZHOGPDSA-N
MW582.65 g/mol
LogP3.76
Rot. Bonds9

About 2-[6-fluoro-1-[(3R,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[6-fluoro-1-[(3R,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90273979) has the molecular formula C29H31FN4O6S and a molecular weight of 582.65 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-[(3R,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90273979
Molecular FormulaC29H31FN4O6S
Molecular Weight582.65 g/mol
Exact Mass582.19
IUPAC Name2-[6-fluoro-1-[(3R,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCc1cccn(C[C@H]2C[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)CN2S(=O)(=O)c2ccc(OC(C)C)cc2)c1=O
InChIInChI=1S/C29H31FN4O6S/c1-18(2)40-23-7-9-24(10-8-23)41(38,39)33-17-22(14-21(33)16-32-12-4-5-19(3)29(32)37)34-27-13-20(30)6-11-25(27)26(31-34)15-28(35)36/h4-13,18,21-22H,14-17H2,1-3H3,(H,35,36)/t21-,22-/m1/s1
InChIKeySSNWUJKUSGNILN-FGZHOGPDSA-N
XLogP3.76
TPSA123.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 53.76
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,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-1-[(3R,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90273979) is 2-[6-fluoro-1-[(3R,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-1-[(3R,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-1-[(3R,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is Cc1cccn(C[C@H]2C[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)CN2S(=O)(=O)c2ccc(OC(C)C)cc2)c1=O.
What is the InChIKey of 2-[6-fluoro-1-[(3R,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is SSNWUJKUSGNILN-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H31FN4O6S/c1-18(2)40-23-7-9-24(10-8-23)41(38,39)33-17-22(14-21(33)16-32-12-4-5-19(3)29(32)37)34-27-13-20(30)6-11-25(27)26(31-34)15-28(35)36/h4-13,18,21-22H,14-17H2,1-3H3,(H,35,36)/t21-,22-/m1/s1.
What are the key properties of 2-[6-fluoro-1-[(3R,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-fluoro-1-[(3R,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 582.65 g/mol, XLogP of 3.76, 9 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,5R)-5-[(3-methyl-2-oxo-1-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90273979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).