1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

C26H28F3N5O2 — CID 157302488

About 1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 157302488) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 157302488
• Molecular Formula: C26H28F3N5O2
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.22
• IUPAC Name: 1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• SMILES: CC(C)Oc1ccc(F)c(-c2nc(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)c(N)cc2F)c1F
• InChI: InChI=1S/C26H28F3N5O2/c1-14(2)36-22-6-5-17(27)23(24(22)29)25-18(28)11-19(31)26(33-25)21(35)10-15-12-32-8-7-20(15)34-9-3-4-16(30)13-34/h5-8,11-12,14,16H,3-4,9-10,13,30-31H2,1-2H3/t16-/m0/s1
• InChIKey: BCBIENSTFZBJCK-INIZCTEOSA-N
• XLogP: 4.28
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (CID 157302488) is 1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is CC(C)Oc1ccc(F)c(-c2nc(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)c(N)cc2F)c1F.

What is the InChIKey of 1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The InChIKey is BCBIENSTFZBJCK-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-14(2)36-22-6-5-17(27)23(24(22)29)25-18(28)11-19(31)26(33-25)21(35)10-15-12-32-8-7-20(15)34-9-3-4-16(30)13-34/h5-8,11-12,14,16H,3-4,9-10,13,30-31H2,1-2H3/t16-/m0/s1.

What are the key properties of 1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 499.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 157302488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).