N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide

C23H26FN5O2 — CID 177071422

About N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide

N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide (PubChem CID 177071422) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide
• PubChem CID: 177071422
• Molecular Formula: C23H26FN5O2
• Molecular Weight: 423.49 g/mol
• Exact Mass: 423.21
• IUPAC Name: N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide
• SMILES: Cc1cc(CNC(=O)C(C2CC2)[C@@H]2CCCN(c3ccnc(=O)[nH]3)C2)c(F)cc1C#N
• InChI: InChI=1S/C23H26FN5O2/c1-14-9-18(19(24)10-17(14)11-25)12-27-22(30)21(15-4-5-15)16-3-2-8-29(13-16)20-6-7-26-23(31)28-20/h6-7,9-10,15-16,21H,2-5,8,12-13H2,1H3,(H,27,30)(H,26,28,31)/t16-,21?/m1/s1
• InChIKey: AGQOLDJODXKKSL-UJONTBEJSA-N
• XLogP: 2.65
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide?

The IUPAC name of N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide (CID 177071422) is N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide.

What is the SMILES notation for N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide?

The canonical SMILES for N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide is Cc1cc(CNC(=O)C(C2CC2)[C@@H]2CCCN(c3ccnc(=O)[nH]3)C2)c(F)cc1C#N.

What is the InChIKey of N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide?

The InChIKey is AGQOLDJODXKKSL-UJONTBEJSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-14-9-18(19(24)10-17(14)11-25)12-27-22(30)21(15-4-5-15)16-3-2-8-29(13-16)20-6-7-26-23(31)28-20/h6-7,9-10,15-16,21H,2-5,8,12-13H2,1H3,(H,27,30)(H,26,28,31)/t16-,21?/m1/s1.

What are the key properties of N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide?

N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide has a molecular weight of 423.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 177071422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).