1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine

C21H27N5O2S — CID 53161229

IUPAC1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine
SMILESCCCn1cc(C2=CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)c2cccnc21
InChIInChI=1S/C21H27N5O2S/c1-5-11-25-14-19(18-7-6-10-22-21(18)25)17-8-12-26(13-9-17)29(27,28)20-15(2)23-24(4)16(20)3/h6-8,10,14H,5,9,11-13H2,1-4H3
InChIKeyJIEUJCACTZABQM-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.27
Rot. Bonds5

About 1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine

1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine (PubChem CID 53161229) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine
PubChem CID53161229
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine
SMILESCCCn1cc(C2=CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)c2cccnc21
InChIInChI=1S/C21H27N5O2S/c1-5-11-25-14-19(18-7-6-10-22-21(18)25)17-8-12-26(13-9-17)29(27,28)20-15(2)23-24(4)16(20)3/h6-8,10,14H,5,9,11-13H2,1-4H3
InChIKeyJIEUJCACTZABQM-UHFFFAOYSA-N
XLogP3.27
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine (CID 53161229) is 1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine is CCCn1cc(C2=CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)c2cccnc21.
What is the InChIKey of 1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is JIEUJCACTZABQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-5-11-25-14-19(18-7-6-10-22-21(18)25)17-8-12-26(13-9-17)29(27,28)20-15(2)23-24(4)16(20)3/h6-8,10,14H,5,9,11-13H2,1-4H3.
What are the key properties of 1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine?
1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 413.55 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53161229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).