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

C22H22FN5O2S — CID 118676628

IUPAC1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C22H22FN5O2S/c23-18-1-3-19(4-2-18)31(29,30)28-11-7-16(8-12-28)15-27-10-9-21-22(27)6-5-20(26-21)17-13-24-25-14-17/h1-6,9-10,13-14,16H,7-8,11-12,15H2,(H,24,25)
InChIKeyAUVWPNWFDAIBAL-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.67
Rot. Bonds5

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

1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 118676628) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID118676628
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C22H22FN5O2S/c23-18-1-3-19(4-2-18)31(29,30)28-11-7-16(8-12-28)15-27-10-9-21-22(27)6-5-20(26-21)17-13-24-25-14-17/h1-6,9-10,13-14,16H,7-8,11-12,15H2,(H,24,25)
InChIKeyAUVWPNWFDAIBAL-UHFFFAOYSA-N
XLogP3.67
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 118676628) is 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is O=S(=O)(c1ccc(F)cc1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is AUVWPNWFDAIBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c23-18-1-3-19(4-2-18)31(29,30)28-11-7-16(8-12-28)15-27-10-9-21-22(27)6-5-20(26-21)17-13-24-25-14-17/h1-6,9-10,13-14,16H,7-8,11-12,15H2,(H,24,25).
What are the key properties of 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 439.52 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118676628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).