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

C29H28F3N7O2 — CID 157218635

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

2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone (PubChem CID 157218635) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone
• PubChem CID: 157218635
• Molecular Formula: C29H28F3N7O2
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.23
• IUPAC Name: 2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone
• SMILES: C[C@H]1CN(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C4COC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1
• InChI: InChI=1S/C29H28F3N7O2/c1-16-12-38(13-23(33)29(16)39-7-6-35-37-39)25-4-5-34-11-18(25)10-26(40)24-3-2-20(30)28(36-24)27-21(31)8-17(9-22(27)32)19-14-41-15-19/h2-9,11,16,19,23,29H,10,12-15,33H2,1H3/t16-,23+,29-/m0/s1
• InChIKey: NPNYDPVQWKUJAO-JVXONFNOSA-N
• XLogP: 3.72
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone (CID 157218635) is 2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone.

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

The canonical SMILES for 2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone is C[C@H]1CN(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C4COC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1.

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

The InChIKey is NPNYDPVQWKUJAO-JVXONFNOSA-N. The full InChI is InChI=1S/C29H28F3N7O2/c1-16-12-38(13-23(33)29(16)39-7-6-35-37-39)25-4-5-34-11-18(25)10-26(40)24-3-2-20(30)28(36-24)27-21(31)8-17(9-22(27)32)19-14-41-15-19/h2-9,11,16,19,23,29H,10,12-15,33H2,1H3/t16-,23+,29-/m0/s1.

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

2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 563.58 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 157218635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).