2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid

C22H26N4O5S — CID 90444559

IUPAC2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4cccnc43)C2)cc1
InChIInChI=1S/C22H26N4O5S/c1-14(2)31-16-6-8-17(9-7-16)32(29,30)25-12-15(3)20(13-25)26-22-18(5-4-10-23-22)19(24-26)11-21(27)28/h4-10,14-15,20H,11-13H2,1-3H3,(H,27,28)/t15-,20+/m1/s1
InChIKeyFUDUPUHPVNGYFO-QRWLVFNGSA-N
MW458.54 g/mol
LogP2.73
Rot. Bonds7

About 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid

2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid (PubChem CID 90444559) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid
PubChem CID90444559
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4cccnc43)C2)cc1
InChIInChI=1S/C22H26N4O5S/c1-14(2)31-16-6-8-17(9-7-16)32(29,30)25-12-15(3)20(13-25)26-22-18(5-4-10-23-22)19(24-26)11-21(27)28/h4-10,14-15,20H,11-13H2,1-3H3,(H,27,28)/t15-,20+/m1/s1
InChIKeyFUDUPUHPVNGYFO-QRWLVFNGSA-N
XLogP2.73
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid (CID 90444559) is 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4cccnc43)C2)cc1.
What is the InChIKey of 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid?
The InChIKey is FUDUPUHPVNGYFO-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-14(2)31-16-6-8-17(9-7-16)32(29,30)25-12-15(3)20(13-25)26-22-18(5-4-10-23-22)19(24-26)11-21(27)28/h4-10,14-15,20H,11-13H2,1-3H3,(H,27,28)/t15-,20+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid?
2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid has a molecular weight of 458.54 g/mol, XLogP of 2.73, 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)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 90444559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).