1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C26H25F3N8O3 — CID 71115646

IUPAC1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccn[nH]2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C26H25F3N8O3/c1-12(38)20-21(14-8-15-3-4-16(9-14)36(15)25(40)19-6-7-32-35-19)34-24-17(11-33-37(24)23(20)30)13-2-5-18(31-10-13)22(39)26(27,28)29/h2,5-7,10-11,14-16,22,39H,3-4,8-9,30H2,1H3,(H,32,35)/t14?,15-,16+,22?
InChIKeyXUYGMCXWIYJFPQ-GERGAVKQSA-N
MW554.53 g/mol
LogP3.45
Rot. Bonds5

About 1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 71115646) has the molecular formula C26H25F3N8O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is 1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID71115646
Molecular FormulaC26H25F3N8O3
Molecular Weight554.53 g/mol
Exact Mass554.20
IUPAC Name1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccn[nH]2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C26H25F3N8O3/c1-12(38)20-21(14-8-15-3-4-16(9-14)36(15)25(40)19-6-7-32-35-19)34-24-17(11-33-37(24)23(20)30)13-2-5-18(31-10-13)22(39)26(27,28)29/h2,5-7,10-11,14-16,22,39H,3-4,8-9,30H2,1H3,(H,32,35)/t14?,15-,16+,22?
InChIKeyXUYGMCXWIYJFPQ-GERGAVKQSA-N
XLogP3.45
TPSA155.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 71115646) is 1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccn[nH]2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is XUYGMCXWIYJFPQ-GERGAVKQSA-N. The full InChI is InChI=1S/C26H25F3N8O3/c1-12(38)20-21(14-8-15-3-4-16(9-14)36(15)25(40)19-6-7-32-35-19)34-24-17(11-33-37(24)23(20)30)13-2-5-18(31-10-13)22(39)26(27,28)29/h2,5-7,10-11,14-16,22,39H,3-4,8-9,30H2,1H3,(H,32,35)/t14?,15-,16+,22?.
What are the key properties of 1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 554.53 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 71115646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).