2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid

C22H23F3N4O5S — CID 86580788

IUPAC2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(C(F)(F)F)cc43)C2)cn1
InChIInChI=1S/C22H23F3N4O5S/c1-3-34-20-7-5-15(10-26-20)35(32,33)28-11-13(2)19(12-28)29-18-8-14(22(23,24)25)4-6-16(18)17(27-29)9-21(30)31/h4-8,10,13,19H,3,9,11-12H2,1-2H3,(H,30,31)/t13-,19+/m1/s1
InChIKeyPYIYUTNWZVPEFA-YJYMSZOUSA-N
MW512.51 g/mol
LogP3.36
Rot. Bonds7

About 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid

2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid (PubChem CID 86580788) has the molecular formula C22H23F3N4O5S and a molecular weight of 512.51 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
PubChem CID86580788
Molecular FormulaC22H23F3N4O5S
Molecular Weight512.51 g/mol
Exact Mass512.13
IUPAC Name2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(C(F)(F)F)cc43)C2)cn1
InChIInChI=1S/C22H23F3N4O5S/c1-3-34-20-7-5-15(10-26-20)35(32,33)28-11-13(2)19(12-28)29-18-8-14(22(23,24)25)4-6-16(18)17(27-29)9-21(30)31/h4-8,10,13,19H,3,9,11-12H2,1-2H3,(H,30,31)/t13-,19+/m1/s1
InChIKeyPYIYUTNWZVPEFA-YJYMSZOUSA-N
XLogP3.36
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid (CID 86580788) is 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(C(F)(F)F)cc43)C2)cn1.
What is the InChIKey of 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid?
The InChIKey is PYIYUTNWZVPEFA-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H23F3N4O5S/c1-3-34-20-7-5-15(10-26-20)35(32,33)28-11-13(2)19(12-28)29-18-8-14(22(23,24)25)4-6-16(18)17(27-29)9-21(30)31/h4-8,10,13,19H,3,9,11-12H2,1-2H3,(H,30,31)/t13-,19+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid has a molecular weight of 512.51 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid is sourced from PubChem (CID 86580788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).