1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

C24H25F3N6O4 — CID 71140643

About 1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 71140643) has the molecular formula C24H25F3N6O4 and a molecular weight of 518.50 g/mol. Its IUPAC name is 1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
• PubChem CID: 71140643
• Molecular Formula: C24H25F3N6O4
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.19
• IUPAC Name: 1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
• SMILES: CC(=O)c1c(C2CC3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N
• InChI: InChI=1S/C24H25F3N6O4/c1-11(35)19-20(13-6-14-3-4-15(7-13)32(14)18(36)10-34)31-23-16(9-30-33(23)22(19)28)12-2-5-17(29-8-12)21(37)24(25,26)27/h2,5,8-9,13-15,21,34,37H,3-4,6-7,10,28H2,1H3/t13?,14-,15?,21?/m0/s1
• InChIKey: IUGZOFXUXILVDI-WYIKUNGISA-N
• XLogP: 2.40
• TPSA: 146.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 71140643) is 1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is CC(=O)c1c(C2CC3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N.

What is the InChIKey of 1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The InChIKey is IUGZOFXUXILVDI-WYIKUNGISA-N. The full InChI is InChI=1S/C24H25F3N6O4/c1-11(35)19-20(13-6-14-3-4-15(7-13)32(14)18(36)10-34)31-23-16(9-30-33(23)22(19)28)12-2-5-17(29-8-12)21(37)24(25,26)27/h2,5,8-9,13-15,21,34,37H,3-4,6-7,10,28H2,1H3/t13?,14-,15?,21?/m0/s1.

What are the key properties of 1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone has a molecular weight of 518.50 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-3-[6-acetyl-7-amino-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 71140643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).