1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone

C26H25F3N8O — CID 147214732

About 1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone

1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 147214732) has the molecular formula C26H25F3N8O and a molecular weight of 522.54 g/mol. Its IUPAC name is 1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 147214732
• Molecular Formula: C26H25F3N8O
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.21
• IUPAC Name: 1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone
• SMILES: C[C@H]1CN(c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@H]1n1ccnn1
• InChI: InChI=1S/C26H25F3N8O/c1-14-12-36(13-20(31)26(14)37-8-7-33-35-37)21-5-6-32-11-15(21)9-22(38)25-19(30)10-18(29)24(34-25)23-16(27)3-2-4-17(23)28/h2-8,10-11,14,20,26H,9,12-13,30-31H2,1H3/t14-,20+,26-/m0/s1
• InChIKey: CFWWLBZUCZBYPB-YMAGALGMSA-N
• XLogP: 3.18
• TPSA: 128.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone (CID 147214732) is 1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone is C[C@H]1CN(c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@H]1n1ccnn1.

What is the InChIKey of 1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone?

The InChIKey is CFWWLBZUCZBYPB-YMAGALGMSA-N. The full InChI is InChI=1S/C26H25F3N8O/c1-14-12-36(13-20(31)26(14)37-8-7-33-35-37)21-5-6-32-11-15(21)9-22(38)25-19(30)10-18(29)24(34-25)23-16(27)3-2-4-17(23)28/h2-8,10-11,14,20,26H,9,12-13,30-31H2,1H3/t14-,20+,26-/m0/s1.

What are the key properties of 1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone?

1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 522.54 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 147214732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).