1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine

C22H23N5O2S — CID 118676615

IUPAC1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESO=S(=O)(c1ccccc1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C22H23N5O2S/c28-30(29,19-4-2-1-3-5-19)27-12-8-17(9-13-27)16-26-11-10-21-22(26)7-6-20(25-21)18-14-23-24-15-18/h1-7,10-11,14-15,17H,8-9,12-13,16H2,(H,23,24)
InChIKeyMRBNYWQYLMPQAG-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.53
Rot. Bonds5

About 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 118676615) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID118676615
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESO=S(=O)(c1ccccc1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C22H23N5O2S/c28-30(29,19-4-2-1-3-5-19)27-12-8-17(9-13-27)16-26-11-10-21-22(26)7-6-20(25-21)18-14-23-24-15-18/h1-7,10-11,14-15,17H,8-9,12-13,16H2,(H,23,24)
InChIKeyMRBNYWQYLMPQAG-UHFFFAOYSA-N
XLogP3.53
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 118676615) is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is O=S(=O)(c1ccccc1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is MRBNYWQYLMPQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c28-30(29,19-4-2-1-3-5-19)27-12-8-17(9-13-27)16-26-11-10-21-22(26)7-6-20(25-21)18-14-23-24-15-18/h1-7,10-11,14-15,17H,8-9,12-13,16H2,(H,23,24).
What are the key properties of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 421.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118676615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).