4-(4-fluoro-3-methylphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one

C25H28FN5O — CID 125019625

About 4-(4-fluoro-3-methylphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one

4-(4-fluoro-3-methylphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one (PubChem CID 125019625) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(4-fluoro-3-methylphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one
• PubChem CID: 125019625
• Molecular Formula: C25H28FN5O
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.23
• IUPAC Name: 4-(4-fluoro-3-methylphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one
• SMILES: Cc1cc(CCCC(=O)N2CCC[C@@H](c3cccc(Nc4cnccn4)n3)C2)ccc1F
• InChI: InChI=1S/C25H28FN5O/c1-18-15-19(10-11-21(18)26)5-2-9-25(32)31-14-4-6-20(17-31)22-7-3-8-23(29-22)30-24-16-27-12-13-28-24/h3,7-8,10-13,15-16,20H,2,4-6,9,14,17H2,1H3,(H,28,29,30)/t20-/m1/s1
• InChIKey: XXJMKDOVJVGHFH-HXUWFJFHSA-N
• XLogP: 4.79
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one?

The IUPAC name of 4-(4-fluoro-3-methylphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one (CID 125019625) is 4-(4-fluoro-3-methylphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one?

The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one is Cc1cc(CCCC(=O)N2CCC[C@@H](c3cccc(Nc4cnccn4)n3)C2)ccc1F.

What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one?

The InChIKey is XXJMKDOVJVGHFH-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-18-15-19(10-11-21(18)26)5-2-9-25(32)31-14-4-6-20(17-31)22-7-3-8-23(29-22)30-24-16-27-12-13-28-24/h3,7-8,10-13,15-16,20H,2,4-6,9,14,17H2,1H3,(H,28,29,30)/t20-/m1/s1.

What are the key properties of 4-(4-fluoro-3-methylphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one?

4-(4-fluoro-3-methylphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one has a molecular weight of 433.53 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluoro-3-methylphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 125019625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).