1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C29H26FN9O2 — CID 53339839

About 1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 53339839) has the molecular formula C29H26FN9O2 and a molecular weight of 551.59 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 53339839
• Molecular Formula: C29H26FN9O2
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.22
• IUPAC Name: 1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1c(C2C[C@H]3CC[C@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4cccc(F)c4)nc3)cnn2c1N
• InChI: InChI=1S/C29H26FN9O2/c1-15(40)24-25(18-10-20-6-7-21(11-18)38(20)29(41)27-33-14-34-37-27)36-28-22(13-35-39(28)26(24)31)17-5-8-23(32-12-17)16-3-2-4-19(30)9-16/h2-5,8-9,12-14,18,20-21H,6-7,10-11,31H2,1H3,(H,33,34,37)/t20-,21-/m1/s1
• InChIKey: XOORUPCWKMDJJM-NHCUHLMSSA-N
• XLogP: 4.05
• TPSA: 148.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 53339839) is 1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2C[C@H]3CC[C@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4cccc(F)c4)nc3)cnn2c1N.

What is the InChIKey of 1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is XOORUPCWKMDJJM-NHCUHLMSSA-N. The full InChI is InChI=1S/C29H26FN9O2/c1-15(40)24-25(18-10-20-6-7-21(11-18)38(20)29(41)27-33-14-34-37-27)36-28-22(13-35-39(28)26(24)31)17-5-8-23(32-12-17)16-3-2-4-19(30)9-16/h2-5,8-9,12-14,18,20-21H,6-7,10-11,31H2,1H3,(H,33,34,37)/t20-,21-/m1/s1.

What are the key properties of 1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 551.59 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 53339839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).