2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide

C18H20F4N4O2 — CID 140692979

IUPAC2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCN1C2COCC1CC(NC(=O)c1c(F)n(CC(F)(F)F)c3ncccc13)C2
InChIInChI=1S/C18H20F4N4O2/c1-25-11-5-10(6-12(25)8-28-7-11)24-17(27)14-13-3-2-4-23-16(13)26(15(14)19)9-18(20,21)22/h2-4,10-12H,5-9H2,1H3,(H,24,27)
InChIKeyDTILOMQRCGDDAJ-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.33
Rot. Bonds3

About 2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide

2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 140692979) has the molecular formula C18H20F4N4O2 and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID140692979
Molecular FormulaC18H20F4N4O2
Molecular Weight400.38 g/mol
Exact Mass400.15
IUPAC Name2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCN1C2COCC1CC(NC(=O)c1c(F)n(CC(F)(F)F)c3ncccc13)C2
InChIInChI=1S/C18H20F4N4O2/c1-25-11-5-10(6-12(25)8-28-7-11)24-17(27)14-13-3-2-4-23-16(13)26(15(14)19)9-18(20,21)22/h2-4,10-12H,5-9H2,1H3,(H,24,27)
InChIKeyDTILOMQRCGDDAJ-UHFFFAOYSA-N
XLogP2.33
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (CID 140692979) is 2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is CN1C2COCC1CC(NC(=O)c1c(F)n(CC(F)(F)F)c3ncccc13)C2.
What is the InChIKey of 2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is DTILOMQRCGDDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4O2/c1-25-11-5-10(6-12(25)8-28-7-11)24-17(27)14-13-3-2-4-23-16(13)26(15(14)19)9-18(20,21)22/h2-4,10-12H,5-9H2,1H3,(H,24,27).
What are the key properties of 2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 400.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 140692979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).