3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide

C23H20F3N5O4S — CID 162359355

IUPAC3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
SMILESCC(CS(C)(=O)=O)NC(=O)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1
InChIInChI=1S/C23H20F3N5O4S/c1-13(12-36(2,33)34)30-21(32)15-7-19-20(27-8-15)18(11-31(19)23-28-9-16(24)10-29-23)14-4-3-5-17(6-14)35-22(25)26/h3-11,13,22H,12H2,1-2H3,(H,30,32)
InChIKeyYWRUEAJQNZTYSV-UHFFFAOYSA-N
MW519.51 g/mol
LogP3.39
Rot. Bonds8

About 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide (PubChem CID 162359355) has the molecular formula C23H20F3N5O4S and a molecular weight of 519.51 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
PubChem CID162359355
Molecular FormulaC23H20F3N5O4S
Molecular Weight519.51 g/mol
Exact Mass519.12
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
SMILESCC(CS(C)(=O)=O)NC(=O)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1
InChIInChI=1S/C23H20F3N5O4S/c1-13(12-36(2,33)34)30-21(32)15-7-19-20(27-8-15)18(11-31(19)23-28-9-16(24)10-29-23)14-4-3-5-17(6-14)35-22(25)26/h3-11,13,22H,12H2,1-2H3,(H,30,32)
InChIKeyYWRUEAJQNZTYSV-UHFFFAOYSA-N
XLogP3.39
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide (CID 162359355) is 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide is CC(CS(C)(=O)=O)NC(=O)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The InChIKey is YWRUEAJQNZTYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4S/c1-13(12-36(2,33)34)30-21(32)15-7-19-20(27-8-15)18(11-31(19)23-28-9-16(24)10-29-23)14-4-3-5-17(6-14)35-22(25)26/h3-11,13,22H,12H2,1-2H3,(H,30,32).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide has a molecular weight of 519.51 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(1-methylsulfonylpropan-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).