(2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C19H24F6N4O4 — CID 126721946

About (2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 126721946) has the molecular formula C19H24F6N4O4 and a molecular weight of 486.41 g/mol. Its IUPAC name is (2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 126721946
• Molecular Formula: C19H24F6N4O4
• Molecular Weight: 486.41 g/mol
• Exact Mass: 486.17
• IUPAC Name: (2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1nc(N2CCCC(F)(F)C2)c(F)cc1CNC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O2.C2HF3O2/c1-26-16-11(9-22-15(25)13-4-2-6-21-13)8-12(18)14(23-16)24-7-3-5-17(19,20)10-24;3-2(4,5)1(6)7/h8,13,21H,2-7,9-10H2,1H3,(H,22,25);(H,6,7)/t13-;/m0./s1
• InChIKey: SQAWQIYTPVVZIF-ZOWNYOTGSA-N
• XLogP: 2.47
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.41
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 126721946) is (2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is COc1nc(N2CCCC(F)(F)C2)c(F)cc1CNC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SQAWQIYTPVVZIF-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H23F3N4O2.C2HF3O2/c1-26-16-11(9-22-15(25)13-4-2-6-21-13)8-12(18)14(23-16)24-7-3-5-17(19,20)10-24;3-2(4,5)1(6)7/h8,13,21H,2-7,9-10H2,1H3,(H,22,25);(H,6,7)/t13-;/m0./s1.

What are the key properties of (2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 486.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126721946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).