3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide

C₂₄H₂₈FN₅O₂ — CID 124978334

About 3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide

3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 124978334) has the molecular formula C₂₄H₂₈FN₅O₂ and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
• PubChem CID: 124978334
• Molecular Formula: C₂₄H₂₈FN₅O₂
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.22
• IUPAC Name: 3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
• SMILES: CC(=O)N1CC[C@H](c2cc3nc(C)c(CCC(=O)NCc4ccc(F)cc4)c(C)n3n2)C1
• InChI: InChI=1S/C24H28FN5O2/c1-15-21(8-9-24(32)26-13-18-4-6-20(25)7-5-18)16(2)30-23(27-15)12-22(28-30)19-10-11-29(14-19)17(3)31/h4-7,12,19H,8-11,13-14H2,1-3H3,(H,26,32)/t19-/m0/s1
• InChIKey: LTBYHXCBKARKPN-IBGZPJMESA-N
• XLogP: 3.07
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide?

The IUPAC name of 3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 124978334) is 3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide.

What is the SMILES notation for 3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide?

The canonical SMILES for 3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide is CC(=O)N1CC[C@H](c2cc3nc(C)c(CCC(=O)NCc4ccc(F)cc4)c(C)n3n2)C1.

What is the InChIKey of 3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide?

The InChIKey is LTBYHXCBKARKPN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-15-21(8-9-24(32)26-13-18-4-6-20(25)7-5-18)16(2)30-23(27-15)12-22(28-30)19-10-11-29(14-19)17(3)31/h4-7,12,19H,8-11,13-14H2,1-3H3,(H,26,32)/t19-/m0/s1.

What are the key properties of 3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide?

3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 437.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 124978334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 124978334 — identifiers, structure, computed properties (public domain)

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