4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

C21H22FN3O3S — CID 90420729

IUPAC4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCCOc1ccc(-c2ccnc3[nH]c(C4=CCN(S(C)(=O)=O)CC4)cc23)cc1F
InChIInChI=1S/C21H22FN3O3S/c1-3-28-20-5-4-15(12-18(20)22)16-6-9-23-21-17(16)13-19(24-21)14-7-10-25(11-8-14)29(2,26)27/h4-7,9,12-13H,3,8,10-11H2,1-2H3,(H,23,24)
InChIKeyCHDXBXBCBTYSQI-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.82
Rot. Bonds5

About 4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90420729) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90420729
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCCOc1ccc(-c2ccnc3[nH]c(C4=CCN(S(C)(=O)=O)CC4)cc23)cc1F
InChIInChI=1S/C21H22FN3O3S/c1-3-28-20-5-4-15(12-18(20)22)16-6-9-23-21-17(16)13-19(24-21)14-7-10-25(11-8-14)29(2,26)27/h4-7,9,12-13H,3,8,10-11H2,1-2H3,(H,23,24)
InChIKeyCHDXBXBCBTYSQI-UHFFFAOYSA-N
XLogP3.82
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90420729) is 4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is CCOc1ccc(-c2ccnc3[nH]c(C4=CCN(S(C)(=O)=O)CC4)cc23)cc1F.
What is the InChIKey of 4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is CHDXBXBCBTYSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-3-28-20-5-4-15(12-18(20)22)16-6-9-23-21-17(16)13-19(24-21)14-7-10-25(11-8-14)29(2,26)27/h4-7,9,12-13H,3,8,10-11H2,1-2H3,(H,23,24).
What are the key properties of 4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 415.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-fluorophenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90420729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).