1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide

C18H21F3N4O2 — CID 126842462

IUPAC1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCN1C2COCC1CC(NC(=O)c1cn(CC(F)F)c3ncc(F)cc13)C2
InChIInChI=1S/C18H21F3N4O2/c1-24-12-3-11(4-13(24)9-27-8-12)23-18(26)15-6-25(7-16(20)21)17-14(15)2-10(19)5-22-17/h2,5-6,11-13,16H,3-4,7-9H2,1H3,(H,23,26)
InChIKeyVXPZRGBBEWEYGJ-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.03
Rot. Bonds4

About 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide

1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 126842462) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID126842462
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCN1C2COCC1CC(NC(=O)c1cn(CC(F)F)c3ncc(F)cc13)C2
InChIInChI=1S/C18H21F3N4O2/c1-24-12-3-11(4-13(24)9-27-8-12)23-18(26)15-6-25(7-16(20)21)17-14(15)2-10(19)5-22-17/h2,5-6,11-13,16H,3-4,7-9H2,1H3,(H,23,26)
InChIKeyVXPZRGBBEWEYGJ-UHFFFAOYSA-N
XLogP2.03
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide (CID 126842462) is 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide is CN1C2COCC1CC(NC(=O)c1cn(CC(F)F)c3ncc(F)cc13)C2.
What is the InChIKey of 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is VXPZRGBBEWEYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-24-12-3-11(4-13(24)9-27-8-12)23-18(26)15-6-25(7-16(20)21)17-14(15)2-10(19)5-22-17/h2,5-6,11-13,16H,3-4,7-9H2,1H3,(H,23,26).
What are the key properties of 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide?
1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 382.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 126842462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).