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

C51H59ClF3N15O6 — CID 161167370

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

1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;2,2,2-trifluoroacetaldehyde;hydrochloride (PubChem CID 161167370) has the molecular formula C51H59ClF3N15O6 and a molecular weight of 1070.58 g/mol. Its IUPAC name is 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;2,2,2-trifluoroacetaldehyde;hydrochloride.

Molecular Properties

• Compound Name: 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;2,2,2-trifluoroacetaldehyde;hydrochloride
• PubChem CID: 161167370
• Molecular Formula: C51H59ClF3N15O6
• Molecular Weight: 1070.58 g/mol
• Exact Mass: 1069.44
• IUPAC Name: 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;2,2,2-trifluoroacetaldehyde;hydrochloride
• SMILES: CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3)nc2c(-c3ccc(C(C)(C)O)nc3)cnn2c1N.CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C(C)(C)O)nc3)cnn2c1N.Cl.O=CC(F)(F)F
• InChI: InChI=1S/C26H29N9O3.C23H28N6O2.C2HF3O.ClH/c1-13(36)20-21(15-8-16-5-6-17(9-15)34(16)25(37)23-29-12-30-33-23)32-24-18(11-31-35(24)22(20)27)14-4-7-19(28-10-14)26(2,3)38;1-12(30)19-20(14-8-15-5-6-16(9-14)27-15)28-22-17(11-26-29(22)21(19)24)13-4-7-18(25-10-13)23(2,3)31;3-2(4,5)1-6;/h4,7,10-12,15-17,38H,5-6,8-9,27H2,1-3H3,(H,29,30,33);4,7,10-11,14-16,27,31H,5-6,8-9,24H2,1-3H3;1H;1H/t15?,16-,17+;14?,15-,16+
• InChIKey: OLWQARKEVJFMIJ-QTKKCDRCSA-N
• XLogP: 6.44
• TPSA: 303.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1070.58
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;2,2,2-trifluoroacetaldehyde;hydrochloride (CID 161167370) is 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;2,2,2-trifluoroacetaldehyde;hydrochloride.

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

The canonical SMILES for 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;2,2,2-trifluoroacetaldehyde;hydrochloride is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3)nc2c(-c3ccc(C(C)(C)O)nc3)cnn2c1N.CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C(C)(C)O)nc3)cnn2c1N.Cl.O=CC(F)(F)F.

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

The InChIKey is OLWQARKEVJFMIJ-QTKKCDRCSA-N. The full InChI is InChI=1S/C26H29N9O3.C23H28N6O2.C2HF3O.ClH/c1-13(36)20-21(15-8-16-5-6-17(9-15)34(16)25(37)23-29-12-30-33-23)32-24-18(11-31-35(24)22(20)27)14-4-7-19(28-10-14)26(2,3)38;1-12(30)19-20(14-8-15-5-6-16(9-14)27-15)28-22-17(11-26-29(22)21(19)24)13-4-7-18(25-10-13)23(2,3)31;3-2(4,5)1-6;/h4,7,10-12,15-17,38H,5-6,8-9,27H2,1-3H3,(H,29,30,33);4,7,10-11,14-16,27,31H,5-6,8-9,24H2,1-3H3;1H;1H/t15?,16-,17+;14?,15-,16+;;.

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

1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;2,2,2-trifluoroacetaldehyde;hydrochloride has a molecular weight of 1070.58 g/mol, XLogP of 6.44, 9 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;2,2,2-trifluoroacetaldehyde;hydrochloride is sourced from PubChem (CID 161167370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).