2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

C22H23F2N3O5S — CID 90273967

IUPAC2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)c(F)c1
InChIInChI=1S/C22H23F2N3O5S/c1-3-32-15-5-7-21(17(24)9-15)33(30,31)26-11-13(2)20(12-26)27-19-8-14(23)4-6-16(19)18(25-27)10-22(28)29/h4-9,13,20H,3,10-12H2,1-2H3,(H,28,29)/t13-,20+/m1/s1
InChIKeyPNNFYCSXRYKYOW-XCLFUZPHSA-N
MW479.51 g/mol
LogP3.22
Rot. Bonds7

About 2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (PubChem CID 90273967) has the molecular formula C22H23F2N3O5S and a molecular weight of 479.51 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
PubChem CID90273967
Molecular FormulaC22H23F2N3O5S
Molecular Weight479.51 g/mol
Exact Mass479.13
IUPAC Name2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)c(F)c1
InChIInChI=1S/C22H23F2N3O5S/c1-3-32-15-5-7-21(17(24)9-15)33(30,31)26-11-13(2)20(12-26)27-19-8-14(23)4-6-16(19)18(25-27)10-22(28)29/h4-9,13,20H,3,10-12H2,1-2H3,(H,28,29)/t13-,20+/m1/s1
InChIKeyPNNFYCSXRYKYOW-XCLFUZPHSA-N
XLogP3.22
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (CID 90273967) is 2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)c(F)c1.
What is the InChIKey of 2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The InChIKey is PNNFYCSXRYKYOW-XCLFUZPHSA-N. The full InChI is InChI=1S/C22H23F2N3O5S/c1-3-32-15-5-7-21(17(24)9-15)33(30,31)26-11-13(2)20(12-26)27-19-8-14(23)4-6-16(19)18(25-27)10-22(28)29/h4-9,13,20H,3,10-12H2,1-2H3,(H,28,29)/t13-,20+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid has a molecular weight of 479.51 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-1-(4-ethoxy-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is sourced from PubChem (CID 90273967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).