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

C25H28FN5O — CID 149496599

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

1-[3-amino-6-(2,6-dimethylphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 149496599) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-[3-amino-6-(2,6-dimethylphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2,6-dimethylphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 149496599
• Molecular Formula: C25H28FN5O
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.23
• IUPAC Name: 1-[3-amino-6-(2,6-dimethylphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• SMILES: Cc1cccc(C)c1-c1nc(C(=O)Cc2cnccc2N2CCC[C@H](N)C2)c(N)cc1F
• InChI: InChI=1S/C25H28FN5O/c1-15-5-3-6-16(2)23(15)24-19(26)12-20(28)25(30-24)22(32)11-17-13-29-9-8-21(17)31-10-4-7-18(27)14-31/h3,5-6,8-9,12-13,18H,4,7,10-11,14,27-28H2,1-2H3/t18-/m0/s1
• InChIKey: ZGDRUVKBPXKVTH-SFHVURJKSA-N
• XLogP: 3.83
• TPSA: 98.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-amino-6-(2,6-dimethylphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (CID 149496599) is 1-[3-amino-6-(2,6-dimethylphenyl)-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-dimethylphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[3-amino-6-(2,6-dimethylphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is Cc1cccc(C)c1-c1nc(C(=O)Cc2cnccc2N2CCC[C@H](N)C2)c(N)cc1F.

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

The InChIKey is ZGDRUVKBPXKVTH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-15-5-3-6-16(2)23(15)24-19(26)12-20(28)25(30-24)22(32)11-17-13-29-9-8-21(17)31-10-4-7-18(27)14-31/h3,5-6,8-9,12-13,18H,4,7,10-11,14,27-28H2,1-2H3/t18-/m0/s1.

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

1-[3-amino-6-(2,6-dimethylphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 433.53 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2,6-dimethylphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 149496599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).