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

C24H27FN4O6S — CID 86582897

IUPAC2-[6-fluoro-1-[(3R,5S)-5-(methylcarbamoyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCNC(=O)[C@@H]1C[C@@H](n2nc(CC(=O)O)c3ccc(F)cc32)CN1S(=O)(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H27FN4O6S/c1-14(2)35-17-5-7-18(8-6-17)36(33,34)28-13-16(11-22(28)24(32)26-3)29-21-10-15(25)4-9-19(21)20(27-29)12-23(30)31/h4-10,14,16,22H,11-13H2,1-3H3,(H,26,32)(H,30,31)/t16-,22+/m1/s1
InChIKeyDEZCDXHUSMUCHY-ZHRRBRCNSA-N
MW518.57 g/mol
LogP2.34
Rot. Bonds8

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

2-[6-fluoro-1-[(3R,5S)-5-(methylcarbamoyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 86582897) has the molecular formula C24H27FN4O6S and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R,5S)-5-(methylcarbamoyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-[(3R,5S)-5-(methylcarbamoyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID86582897
Molecular FormulaC24H27FN4O6S
Molecular Weight518.57 g/mol
Exact Mass518.16
IUPAC Name2-[6-fluoro-1-[(3R,5S)-5-(methylcarbamoyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCNC(=O)[C@@H]1C[C@@H](n2nc(CC(=O)O)c3ccc(F)cc32)CN1S(=O)(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H27FN4O6S/c1-14(2)35-17-5-7-18(8-6-17)36(33,34)28-13-16(11-22(28)24(32)26-3)29-21-10-15(25)4-9-19(21)20(27-29)12-23(30)31/h4-10,14,16,22H,11-13H2,1-3H3,(H,26,32)(H,30,31)/t16-,22+/m1/s1
InChIKeyDEZCDXHUSMUCHY-ZHRRBRCNSA-N
XLogP2.34
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-[(3R,5S)-5-(methylcarbamoyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-1-[(3R,5S)-5-(methylcarbamoyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 86582897) is 2-[6-fluoro-1-[(3R,5S)-5-(methylcarbamoyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-1-[(3R,5S)-5-(methylcarbamoyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-1-[(3R,5S)-5-(methylcarbamoyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is CNC(=O)[C@@H]1C[C@@H](n2nc(CC(=O)O)c3ccc(F)cc32)CN1S(=O)(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[6-fluoro-1-[(3R,5S)-5-(methylcarbamoyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is DEZCDXHUSMUCHY-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H27FN4O6S/c1-14(2)35-17-5-7-18(8-6-17)36(33,34)28-13-16(11-22(28)24(32)26-3)29-21-10-15(25)4-9-19(21)20(27-29)12-23(30)31/h4-10,14,16,22H,11-13H2,1-3H3,(H,26,32)(H,30,31)/t16-,22+/m1/s1.
What are the key properties of 2-[6-fluoro-1-[(3R,5S)-5-(methylcarbamoyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-fluoro-1-[(3R,5S)-5-(methylcarbamoyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 518.57 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-[(3R,5S)-5-(methylcarbamoyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 86582897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).