1-[7-amino-5-(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

C22H23F3N6O2 — CID 77261300

IUPAC1-[7-amino-5-(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(C2CC3CCC(C2)N3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C22H23F3N6O2/c1-10(32)17-18(12-6-13-3-4-14(7-12)29-13)30-21-15(9-28-31(21)20(17)26)11-2-5-16(27-8-11)19(33)22(23,24)25/h2,5,8-9,12-14,19,29,33H,3-4,6-7,26H2,1H3
InChIKeyVDPOCYDZIPPSOC-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.17
Rot. Bonds4

About 1-[7-amino-5-(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-(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 77261300) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-[7-amino-5-(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-(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 CID77261300
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name1-[7-amino-5-(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(C2CC3CCC(C2)N3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C22H23F3N6O2/c1-10(32)17-18(12-6-13-3-4-14(7-12)29-13)30-21-15(9-28-31(21)20(17)26)11-2-5-16(27-8-11)19(33)22(23,24)25/h2,5,8-9,12-14,19,29,33H,3-4,6-7,26H2,1H3
InChIKeyVDPOCYDZIPPSOC-UHFFFAOYSA-N
XLogP3.17
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[7-amino-5-(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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Related Compounds

US9782415, Example 82
CID 68910368
US9782415, Example 80
CID 68910902
US9782415, Example 81
CID 68914450
US9782415, Example 79
CID 68914782
5-[2-[5-Fluoro-2-(hydroxymethyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 77550096
N-tert-butyl-5-[2-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 77550188
5-[2-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]pyrrolidin-1-yl]-N-(1-fluoro-2-methylpropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 77550741
N-cyclopropyl-5-[2-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 77550809
5-[2-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]pyrrolidin-1-yl]-N-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 86766708
US9782415, Example 83
CID 87621800
N-[3-[6-(hydroxymethyl)-3-pyridinyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90271979
US11566028, Example 57
CID 167844889

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-(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-(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 77261300) is 1-[7-amino-5-(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-(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-(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(C2CC3CCC(C2)N3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-(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 VDPOCYDZIPPSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-10(32)17-18(12-6-13-3-4-14(7-12)29-13)30-21-15(9-28-31(21)20(17)26)11-2-5-16(27-8-11)19(33)22(23,24)25/h2,5,8-9,12-14,19,29,33H,3-4,6-7,26H2,1H3.
What are the key properties of 1-[7-amino-5-(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-(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 460.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-(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 77261300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).