2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid

C20H22N4O6S — CID 130305657

IUPAC2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid
SMILESCOc1ccc2c(CC(=O)O)nn([C@H]3CN(S(=O)(=O)c4ccc(O)cn4)C[C@H]3C)c2c1
InChIInChI=1S/C20H22N4O6S/c1-12-10-23(31(28,29)19-6-3-13(25)9-21-19)11-18(12)24-17-7-14(30-2)4-5-15(17)16(22-24)8-20(26)27/h3-7,9,12,18,25H,8,10-11H2,1-2H3,(H,26,27)/t12-,18+/m1/s1
InChIKeyIKDPWNOEIQWKHP-XIKOKIGWSA-N
MW446.49 g/mol
LogP1.65
Rot. Bonds6

About 2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid

2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid (PubChem CID 130305657) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid
PubChem CID130305657
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid
SMILESCOc1ccc2c(CC(=O)O)nn([C@H]3CN(S(=O)(=O)c4ccc(O)cn4)C[C@H]3C)c2c1
InChIInChI=1S/C20H22N4O6S/c1-12-10-23(31(28,29)19-6-3-13(25)9-21-19)11-18(12)24-17-7-14(30-2)4-5-15(17)16(22-24)8-20(26)27/h3-7,9,12,18,25H,8,10-11H2,1-2H3,(H,26,27)/t12-,18+/m1/s1
InChIKeyIKDPWNOEIQWKHP-XIKOKIGWSA-N
XLogP1.65
TPSA134.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-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-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid (CID 130305657) is 2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid is COc1ccc2c(CC(=O)O)nn([C@H]3CN(S(=O)(=O)c4ccc(O)cn4)C[C@H]3C)c2c1.
What is the InChIKey of 2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid?
The InChIKey is IKDPWNOEIQWKHP-XIKOKIGWSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-12-10-23(31(28,29)19-6-3-13(25)9-21-19)11-18(12)24-17-7-14(30-2)4-5-15(17)16(22-24)8-20(26)27/h3-7,9,12,18,25H,8,10-11H2,1-2H3,(H,26,27)/t12-,18+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid has a molecular weight of 446.49 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid is sourced from PubChem (CID 130305657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).