5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide

C19H23FN4O — CID 18337387

IUPAC5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2ccc(-c3cccnc3F)n2C)C2CCN1CC2
InChIInChI=1S/C19H23FN4O/c1-12-17(13-7-10-24(12)11-8-13)22-19(25)16-6-5-15(23(16)2)14-4-3-9-21-18(14)20/h3-6,9,12-13,17H,7-8,10-11H2,1-2H3,(H,22,25)/t12-,17-/m0/s1
InChIKeyLEQHHFFLWLZKJM-SJCJKPOMSA-N
MW342.42 g/mol
LogP2.44
Rot. Bonds3

About 5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide

5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide (PubChem CID 18337387) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide
PubChem CID18337387
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2ccc(-c3cccnc3F)n2C)C2CCN1CC2
InChIInChI=1S/C19H23FN4O/c1-12-17(13-7-10-24(12)11-8-13)22-19(25)16-6-5-15(23(16)2)14-4-3-9-21-18(14)20/h3-6,9,12-13,17H,7-8,10-11H2,1-2H3,(H,22,25)/t12-,17-/m0/s1
InChIKeyLEQHHFFLWLZKJM-SJCJKPOMSA-N
XLogP2.44
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide?
The IUPAC name of 5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide (CID 18337387) is 5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for 5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide is C[C@H]1[C@H](NC(=O)c2ccc(-c3cccnc3F)n2C)C2CCN1CC2.
What is the InChIKey of 5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide?
The InChIKey is LEQHHFFLWLZKJM-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-12-17(13-7-10-24(12)11-8-13)22-19(25)16-6-5-15(23(16)2)14-4-3-9-21-18(14)20/h3-6,9,12-13,17H,7-8,10-11H2,1-2H3,(H,22,25)/t12-,17-/m0/s1.
What are the key properties of 5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide?
5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-3-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 18337387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).