2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid

C21H23ClN4O5S — CID 90274144

IUPAC2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(Cl)nc43)C2)cc1
InChIInChI=1S/C21H23ClN4O5S/c1-3-31-14-4-6-15(7-5-14)32(29,30)25-11-13(2)18(12-25)26-21-16(8-9-19(22)23-21)17(24-26)10-20(27)28/h4-9,13,18H,3,10-12H2,1-2H3,(H,27,28)/t13-,18+/m1/s1
InChIKeyLXBNIXUQJARASB-ACJLOTCBSA-N
MW478.96 g/mol
LogP2.99
Rot. Bonds7

About 2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid

2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid (PubChem CID 90274144) has the molecular formula C21H23ClN4O5S and a molecular weight of 478.96 g/mol. Its IUPAC name is 2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid
PubChem CID90274144
Molecular FormulaC21H23ClN4O5S
Molecular Weight478.96 g/mol
Exact Mass478.11
IUPAC Name2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(Cl)nc43)C2)cc1
InChIInChI=1S/C21H23ClN4O5S/c1-3-31-14-4-6-15(7-5-14)32(29,30)25-11-13(2)18(12-25)26-21-16(8-9-19(22)23-21)17(24-26)10-20(27)28/h4-9,13,18H,3,10-12H2,1-2H3,(H,27,28)/t13-,18+/m1/s1
InChIKeyLXBNIXUQJARASB-ACJLOTCBSA-N
XLogP2.99
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444614
2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid
CID 90274103
2-[6-chloro-1-[(3R,4R)-2-cyclobutyl-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 130305672
2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444560
2-[7-cyclobutyl-1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
CID 130305536
2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid
CID 90444576
2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid
CID 130305657
2-[1-[(3R,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 90444695
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one
CID 138403338
2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 90444694
[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
CID 129003855

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid (CID 90274144) is 2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(Cl)nc43)C2)cc1.
What is the InChIKey of 2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid?
The InChIKey is LXBNIXUQJARASB-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H23ClN4O5S/c1-3-31-14-4-6-15(7-5-14)32(29,30)25-11-13(2)18(12-25)26-21-16(8-9-19(22)23-21)17(24-26)10-20(27)28/h4-9,13,18H,3,10-12H2,1-2H3,(H,27,28)/t13-,18+/m1/s1.
What are the key properties of 2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid?
2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid has a molecular weight of 478.96 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 90274144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).