1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine

C19H14F2N4O2S — CID 22504365

IUPAC1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1cnc2c(c1)cc(-c1ncncc1F)n2Cc1ccc(F)cc1
InChIInChI=1S/C19H14F2N4O2S/c1-28(26,27)15-6-13-7-17(18-16(21)9-22-11-24-18)25(19(13)23-8-15)10-12-2-4-14(20)5-3-12/h2-9,11H,10H2,1H3
InChIKeyXVDWQGVMHQPPDZ-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.22
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine

1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine (PubChem CID 22504365) has the molecular formula C19H14F2N4O2S and a molecular weight of 400.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine
PubChem CID22504365
Molecular FormulaC19H14F2N4O2S
Molecular Weight400.41 g/mol
Exact Mass400.08
IUPAC Name1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1cnc2c(c1)cc(-c1ncncc1F)n2Cc1ccc(F)cc1
InChIInChI=1S/C19H14F2N4O2S/c1-28(26,27)15-6-13-7-17(18-16(21)9-22-11-24-18)25(19(13)23-8-15)10-12-2-4-14(20)5-3-12/h2-9,11H,10H2,1H3
InChIKeyXVDWQGVMHQPPDZ-UHFFFAOYSA-N
XLogP3.22
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine (CID 22504365) is 1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine is CS(=O)(=O)c1cnc2c(c1)cc(-c1ncncc1F)n2Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is XVDWQGVMHQPPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O2S/c1-28(26,27)15-6-13-7-17(18-16(21)9-22-11-24-18)25(19(13)23-8-15)10-12-2-4-14(20)5-3-12/h2-9,11H,10H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine?
1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 400.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-(5-fluoropyrimidin-4-yl)-5-methylsulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 22504365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).