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

C23H23FN4O5S — CID 71556117

IUPAC2-[1-[(3R,5S)-5-cyano-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)C[C@H]2C#N)cc1
InChIInChI=1S/C23H23FN4O5S/c1-14(2)33-18-4-6-19(7-5-18)34(31,32)27-13-17(10-16(27)12-25)28-22-9-15(24)3-8-20(22)21(26-28)11-23(29)30/h3-9,14,16-17H,10-11,13H2,1-2H3,(H,29,30)/t16-,17+/m0/s1
InChIKeyVXQTXDINUFLQFS-DLBZAZTESA-N
MW486.53 g/mol
LogP3.12
Rot. Bonds7

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

2-[1-[(3R,5S)-5-cyano-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (PubChem CID 71556117) has the molecular formula C23H23FN4O5S and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[1-[(3R,5S)-5-cyano-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,5S)-5-cyano-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
PubChem CID71556117
Molecular FormulaC23H23FN4O5S
Molecular Weight486.53 g/mol
Exact Mass486.14
IUPAC Name2-[1-[(3R,5S)-5-cyano-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)C[C@H]2C#N)cc1
InChIInChI=1S/C23H23FN4O5S/c1-14(2)33-18-4-6-19(7-5-18)34(31,32)27-13-17(10-16(27)12-25)28-22-9-15(24)3-8-20(22)21(26-28)11-23(29)30/h3-9,14,16-17H,10-11,13H2,1-2H3,(H,29,30)/t16-,17+/m0/s1
InChIKeyVXQTXDINUFLQFS-DLBZAZTESA-N
XLogP3.12
TPSA125.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,5S)-5-cyano-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,5S)-5-cyano-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (CID 71556117) is 2-[1-[(3R,5S)-5-cyano-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,5S)-5-cyano-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,5S)-5-cyano-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)C[C@H]2C#N)cc1.
What is the InChIKey of 2-[1-[(3R,5S)-5-cyano-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The InChIKey is VXQTXDINUFLQFS-DLBZAZTESA-N. The full InChI is InChI=1S/C23H23FN4O5S/c1-14(2)33-18-4-6-19(7-5-18)34(31,32)27-13-17(10-16(27)12-25)28-22-9-15(24)3-8-20(22)21(26-28)11-23(29)30/h3-9,14,16-17H,10-11,13H2,1-2H3,(H,29,30)/t16-,17+/m0/s1.
What are the key properties of 2-[1-[(3R,5S)-5-cyano-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
2-[1-[(3R,5S)-5-cyano-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid has a molecular weight of 486.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,5S)-5-cyano-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is sourced from PubChem (CID 71556117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).