(2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine

C17H25FN2 — CID 154987694

IUPAC(2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine
SMILESC=C/C=C\C=C1/CC2=C(CN(CC(C)(C)F)[C@H](C)C2)N1
InChIInChI=1S/C17H25FN2/c1-5-6-7-8-15-10-14-9-13(2)20(11-16(14)19-15)12-17(3,4)18/h5-8,13,19H,1,9-12H2,2-4H3/b7-6-,15-8+/t13-/m1/s1
InChIKeyBHFWSKZCBQXCDY-ABAAVDHGSA-N
MW276.40 g/mol
LogP3.70
Rot. Bonds4

About (2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine

(2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine (PubChem CID 154987694) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is (2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name(2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine
PubChem CID154987694
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name(2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine
SMILESC=C/C=C\C=C1/CC2=C(CN(CC(C)(C)F)[C@H](C)C2)N1
InChIInChI=1S/C17H25FN2/c1-5-6-7-8-15-10-14-9-13(2)20(11-16(14)19-15)12-17(3,4)18/h5-8,13,19H,1,9-12H2,2-4H3/b7-6-,15-8+/t13-/m1/s1
InChIKeyBHFWSKZCBQXCDY-ABAAVDHGSA-N
XLogP3.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine?
The IUPAC name of (2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine (CID 154987694) is (2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for (2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for (2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine is C=C/C=C\C=C1/CC2=C(CN(CC(C)(C)F)[C@H](C)C2)N1.
What is the InChIKey of (2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine?
The InChIKey is BHFWSKZCBQXCDY-ABAAVDHGSA-N. The full InChI is InChI=1S/C17H25FN2/c1-5-6-7-8-15-10-14-9-13(2)20(11-16(14)19-15)12-17(3,4)18/h5-8,13,19H,1,9-12H2,2-4H3/b7-6-,15-8+/t13-/m1/s1.
What are the key properties of (2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine?
(2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine has a molecular weight of 276.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-6-(2-fluoro-2-methylpropyl)-5-methyl-2-[(2Z)-penta-2,4-dienylidene]-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 154987694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).