3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide

C25H27F2N3O5S — CID 162359241

IUPAC3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)cn(C4CCOCC4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C25H27F2N3O5S/c1-25(7-10-36(32,33)15-25)29-23(31)17-12-21-22(28-13-17)20(14-30(21)18-5-8-34-9-6-18)16-3-2-4-19(11-16)35-24(26)27/h2-4,11-14,18,24H,5-10,15H2,1H3,(H,29,31)/t25-/m0/s1
InChIKeyLTQNAWYYRMCEPP-VWLOTQADSA-N
MW519.57 g/mol
LogP3.96
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide (PubChem CID 162359241) has the molecular formula C25H27F2N3O5S and a molecular weight of 519.57 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
PubChem CID162359241
Molecular FormulaC25H27F2N3O5S
Molecular Weight519.57 g/mol
Exact Mass519.16
IUPAC Name3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)cn(C4CCOCC4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C25H27F2N3O5S/c1-25(7-10-36(32,33)15-25)29-23(31)17-12-21-22(28-13-17)20(14-30(21)18-5-8-34-9-6-18)16-3-2-4-19(11-16)35-24(26)27/h2-4,11-14,18,24H,5-10,15H2,1H3,(H,29,31)/t25-/m0/s1
InChIKeyLTQNAWYYRMCEPP-VWLOTQADSA-N
XLogP3.96
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide (CID 162359241) is 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide is C[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)cn(C4CCOCC4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The InChIKey is LTQNAWYYRMCEPP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27F2N3O5S/c1-25(7-10-36(32,33)15-25)29-23(31)17-12-21-22(28-13-17)20(14-30(21)18-5-8-34-9-6-18)16-3-2-4-19(11-16)35-24(26)27/h2-4,11-14,18,24H,5-10,15H2,1H3,(H,29,31)/t25-/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide has a molecular weight of 519.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).