[5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium

C23H23ClN5O5S+ — CID 163884512

IUPAC[5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium
SMILESC[C@@H]1CN(S(=O)(=O)c2cnc([OH2+])nc2)C(C2=CCC=C2)[C@@H]1n1nc(CC(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C23H22ClN5O5S/c1-13-12-28(35(33,34)16-10-25-23(32)26-11-16)22(14-4-2-3-5-14)21(13)29-19-8-15(24)6-7-17(19)18(27-29)9-20(30)31/h2,4-8,10-11,13,21-22H,3,9,12H2,1H3,(H,30,31)(H,25,26,32)/p+1/t13-,21-,22?/m1/s1
InChIKeyPWEJQHXJMGVSKK-UWSLFUFESA-O
MW516.99 g/mol
LogP2.68
Rot. Bonds6

About [5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium

[5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium (PubChem CID 163884512) has the molecular formula C23H23ClN5O5S+ and a molecular weight of 516.99 g/mol. Its IUPAC name is [5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium.

Molecular Properties

Compound Name[5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium
PubChem CID163884512
Molecular FormulaC23H23ClN5O5S+
Molecular Weight516.99 g/mol
Exact Mass516.11
IUPAC Name[5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium
SMILESC[C@@H]1CN(S(=O)(=O)c2cnc([OH2+])nc2)C(C2=CCC=C2)[C@@H]1n1nc(CC(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C23H22ClN5O5S/c1-13-12-28(35(33,34)16-10-25-23(32)26-11-16)22(14-4-2-3-5-14)21(13)29-19-8-15(24)6-7-17(19)18(27-29)9-20(30)31/h2,4-8,10-11,13,21-22H,3,9,12H2,1H3,(H,30,31)(H,25,26,32)/p+1/t13-,21-,22?/m1/s1
InChIKeyPWEJQHXJMGVSKK-UWSLFUFESA-O
XLogP2.68
TPSA141.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium?
The IUPAC name of [5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium (CID 163884512) is [5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium.
What is the SMILES notation for [5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium?
The canonical SMILES for [5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium is C[C@@H]1CN(S(=O)(=O)c2cnc([OH2+])nc2)C(C2=CCC=C2)[C@@H]1n1nc(CC(=O)O)c2ccc(Cl)cc21.
What is the InChIKey of [5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium?
The InChIKey is PWEJQHXJMGVSKK-UWSLFUFESA-O. The full InChI is InChI=1S/C23H22ClN5O5S/c1-13-12-28(35(33,34)16-10-25-23(32)26-11-16)22(14-4-2-3-5-14)21(13)29-19-8-15(24)6-7-17(19)18(27-29)9-20(30)31/h2,4-8,10-11,13,21-22H,3,9,12H2,1H3,(H,30,31)(H,25,26,32)/p+1/t13-,21-,22?/m1/s1.
What are the key properties of [5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium?
[5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium has a molecular weight of 516.99 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3R,4R)-3-[3-(carboxymethyl)-6-chloroindazol-1-yl]-2-cyclopenta-1,4-dien-1-yl-4-methylpyrrolidin-1-yl]sulfonylpyrimidin-2-yl]oxidanium is sourced from PubChem (CID 163884512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).