1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone

C25H29ClFN5O — CID 175764827

About 1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone

1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone (PubChem CID 175764827) has the molecular formula C25H29ClFN5O and a molecular weight of 469.99 g/mol. Its IUPAC name is 1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone
• PubChem CID: 175764827
• Molecular Formula: C25H29ClFN5O
• Molecular Weight: 469.99 g/mol
• Exact Mass: 469.20
• IUPAC Name: 1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone
• SMILES: CC(=O)c1cc(C[C@@H]2CCN(Cc3cccc(Cl)c3F)[C@H](C)C2)nc(Nc2cc(C)[nH]n2)c1
• InChI: InChI=1S/C25H29ClFN5O/c1-15-9-24(31-30-15)29-23-13-20(17(3)33)12-21(28-23)11-18-7-8-32(16(2)10-18)14-19-5-4-6-22(26)25(19)27/h4-6,9,12-13,16,18H,7-8,10-11,14H2,1-3H3,(H2,28,29,30,31)/t16-,18-/m1/s1
• InChIKey: NOAHXEIRGMWNGL-SJLPKXTDSA-N
• XLogP: 5.70
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.99
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone?

The IUPAC name of 1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone (CID 175764827) is 1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone.

What is the SMILES notation for 1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone?

The canonical SMILES for 1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone is CC(=O)c1cc(C[C@@H]2CCN(Cc3cccc(Cl)c3F)[C@H](C)C2)nc(Nc2cc(C)[nH]n2)c1.

What is the InChIKey of 1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone?

The InChIKey is NOAHXEIRGMWNGL-SJLPKXTDSA-N. The full InChI is InChI=1S/C25H29ClFN5O/c1-15-9-24(31-30-15)29-23-13-20(17(3)33)12-21(28-23)11-18-7-8-32(16(2)10-18)14-19-5-4-6-22(26)25(19)27/h4-6,9,12-13,16,18H,7-8,10-11,14H2,1-3H3,(H2,28,29,30,31)/t16-,18-/m1/s1.

What are the key properties of 1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone?

1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone has a molecular weight of 469.99 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone is sourced from PubChem (CID 175764827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).