methyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate

C22H26N4O4S — CID 71835874

IUPACmethyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc3ccncc3n2CC(C)C)C1
InChIInChI=1S/C22H26N4O4S/c1-15(2)13-26-19-12-23-10-8-18(19)24-21(26)16-9-11-25(14-16)31(28,29)20-7-5-4-6-17(20)22(27)30-3/h4-8,10,12,15-16H,9,11,13-14H2,1-3H3
InChIKeyGCKLEUNUDITTRE-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.05
Rot. Bonds6

About methyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate

methyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 71835874) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is methyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID71835874
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Namemethyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc3ccncc3n2CC(C)C)C1
InChIInChI=1S/C22H26N4O4S/c1-15(2)13-26-19-12-23-10-8-18(19)24-21(26)16-9-11-25(14-16)31(28,29)20-7-5-4-6-17(20)22(27)30-3/h4-8,10,12,15-16H,9,11,13-14H2,1-3H3
InChIKeyGCKLEUNUDITTRE-UHFFFAOYSA-N
XLogP3.05
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate (CID 71835874) is methyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc3ccncc3n2CC(C)C)C1.
What is the InChIKey of methyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is GCKLEUNUDITTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-15(2)13-26-19-12-23-10-8-18(19)24-21(26)16-9-11-25(14-16)31(28,29)20-7-5-4-6-17(20)22(27)30-3/h4-8,10,12,15-16H,9,11,13-14H2,1-3H3.
What are the key properties of methyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate?
methyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 442.54 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-(2-methylpropyl)imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 71835874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).