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

C19H23FN4O — CID 18337350

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

5-(3-fluoro-2-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide (PubChem CID 18337350) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 5-(3-fluoro-2-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-fluoro-2-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide
• PubChem CID: 18337350
• Molecular Formula: C19H23FN4O
• Molecular Weight: 342.42 g/mol
• Exact Mass: 342.19
• IUPAC Name: 5-(3-fluoro-2-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide
• SMILES: C[C@H]1[C@H](NC(=O)c2ccc(-c3ncccc3F)n2C)C2CCN1CC2
• InChI: InChI=1S/C19H23FN4O/c1-12-17(13-7-10-24(12)11-8-13)22-19(25)16-6-5-15(23(16)2)18-14(20)4-3-9-21-18/h3-6,9,12-13,17H,7-8,10-11H2,1-2H3,(H,22,25)/t12-,17-/m0/s1
• InChIKey: YKHUWJDUPNIGFT-SJCJKPOMSA-N
• XLogP: 2.44
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.42
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-2-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide?

The IUPAC name of 5-(3-fluoro-2-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide (CID 18337350) is 5-(3-fluoro-2-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-(3-fluoro-2-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide?

The canonical SMILES for 5-(3-fluoro-2-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(-c3ncccc3F)n2C)C2CCN1CC2.

What is the InChIKey of 5-(3-fluoro-2-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide?

The InChIKey is YKHUWJDUPNIGFT-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)18-14(20)4-3-9-21-18/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-(3-fluoro-2-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide?

5-(3-fluoro-2-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-(3-fluoro-2-pyridinyl)-1-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 18337350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).