N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide

C23H23F4N5O2 — CID 95802104

About N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide

N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 95802104) has the molecular formula C23H23F4N5O2 and a molecular weight of 477.46 g/mol. Its IUPAC name is N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
• PubChem CID: 95802104
• Molecular Formula: C23H23F4N5O2
• Molecular Weight: 477.46 g/mol
• Exact Mass: 477.18
• IUPAC Name: N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CC[C@@H](c2cc3nc(C)cc(C(F)(F)F)n3n2)C1
• InChI: InChI=1S/C23H23F4N5O2/c1-13-9-20(23(25,26)27)32-21(28-13)11-18(30-32)16-7-8-31(12-16)22(34)19(29-14(2)33)10-15-3-5-17(24)6-4-15/h3-6,9,11,16,19H,7-8,10,12H2,1-2H3,(H,29,33)/t16-,19+/m1/s1
• InChIKey: QXXWGMQRSPVRLU-APWZRJJASA-N
• XLogP: 3.26
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.46
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide?

The IUPAC name of N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide (CID 95802104) is N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CC[C@@H](c2cc3nc(C)cc(C(F)(F)F)n3n2)C1.

What is the InChIKey of N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide?

The InChIKey is QXXWGMQRSPVRLU-APWZRJJASA-N. The full InChI is InChI=1S/C23H23F4N5O2/c1-13-9-20(23(25,26)27)32-21(28-13)11-18(30-32)16-7-8-31(12-16)22(34)19(29-14(2)33)10-15-3-5-17(24)6-4-15/h3-6,9,11,16,19H,7-8,10,12H2,1-2H3,(H,29,33)/t16-,19+/m1/s1.

What are the key properties of N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide?

N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 477.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 95802104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).