1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone

C25H25FN8O2 — CID 77261383

IUPAC1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone
SMILESCC(=O)c1c(C2CC3CCC(C2)N3C(=O)CF)nc2c(-c3ccc(-c4ncc[nH]4)nc3)cnn2c1N
InChIInChI=1S/C25H25FN8O2/c1-13(35)21-22(15-8-16-3-4-17(9-15)33(16)20(36)10-26)32-25-18(12-31-34(25)23(21)27)14-2-5-19(30-11-14)24-28-6-7-29-24/h2,5-7,11-12,15-17H,3-4,8-10,27H2,1H3,(H,28,29)
InChIKeyAIVLMXCSLDGDJC-UHFFFAOYSA-N
MW488.53 g/mol
LogP3.17
Rot. Bonds5

About 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone

1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone (PubChem CID 77261383) has the molecular formula C25H25FN8O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone.

Molecular Properties

Compound Name1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone
PubChem CID77261383
Molecular FormulaC25H25FN8O2
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Name1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone
SMILESCC(=O)c1c(C2CC3CCC(C2)N3C(=O)CF)nc2c(-c3ccc(-c4ncc[nH]4)nc3)cnn2c1N
InChIInChI=1S/C25H25FN8O2/c1-13(35)21-22(15-8-16-3-4-17(9-15)33(16)20(36)10-26)32-25-18(12-31-34(25)23(21)27)14-2-5-19(30-11-14)24-28-6-7-29-24/h2,5-7,11-12,15-17H,3-4,8-10,27H2,1H3,(H,28,29)
InChIKeyAIVLMXCSLDGDJC-UHFFFAOYSA-N
XLogP3.17
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone with MolForge

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Related Compounds

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1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958840
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958842
1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958909
N-[5-(2-Fluorophenyl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]-5-({[(3r,4r)-3-Fluoropiperidin-4-Yl]methyl}amino)pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 71307955
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2S)-1-[(6-fluoropyridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
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US10399985, Example 31
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1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-fluorophenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
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1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone?
The IUPAC name of 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone (CID 77261383) is 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone.
What is the SMILES notation for 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone?
The canonical SMILES for 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone is CC(=O)c1c(C2CC3CCC(C2)N3C(=O)CF)nc2c(-c3ccc(-c4ncc[nH]4)nc3)cnn2c1N.
What is the InChIKey of 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone?
The InChIKey is AIVLMXCSLDGDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2/c1-13(35)21-22(15-8-16-3-4-17(9-15)33(16)20(36)10-26)32-25-18(12-31-34(25)23(21)27)14-2-5-19(30-11-14)24-28-6-7-29-24/h2,5-7,11-12,15-17H,3-4,8-10,27H2,1H3,(H,28,29).
What are the key properties of 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone?
1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone has a molecular weight of 488.53 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone is sourced from PubChem (CID 77261383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).