1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

C27H27FN6O4S — CID 67294954

IUPAC1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N
InChIInChI=1S/C27H27FN6O4S/c1-39(37,38)25-24(16-10-17-7-8-18(11-16)33(17)23(36)14-35)32-27-20(13-31-34(27)26(25)29)15-6-9-22(30-12-15)19-4-2-3-5-21(19)28/h2-6,9,12-13,16-18,35H,7-8,10-11,14,29H2,1H3/t16?,17-,18+
InChIKeyGMVXAEONDYVBRC-AYHJJNSGSA-N
MW550.62 g/mol
LogP2.81
Rot. Bonds5

About 1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 67294954) has the molecular formula C27H27FN6O4S and a molecular weight of 550.62 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
PubChem CID67294954
Molecular FormulaC27H27FN6O4S
Molecular Weight550.62 g/mol
Exact Mass550.18
IUPAC Name1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N
InChIInChI=1S/C27H27FN6O4S/c1-39(37,38)25-24(16-10-17-7-8-18(11-16)33(17)23(36)14-35)32-27-20(13-31-34(27)26(25)29)15-6-9-22(30-12-15)19-4-2-3-5-21(19)28/h2-6,9,12-13,16-18,35H,7-8,10-11,14,29H2,1H3/t16?,17-,18+
InChIKeyGMVXAEONDYVBRC-AYHJJNSGSA-N
XLogP2.81
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 67294954) is 1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N.
What is the InChIKey of 1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The InChIKey is GMVXAEONDYVBRC-AYHJJNSGSA-N. The full InChI is InChI=1S/C27H27FN6O4S/c1-39(37,38)25-24(16-10-17-7-8-18(11-16)33(17)23(36)14-35)32-27-20(13-31-34(27)26(25)29)15-6-9-22(30-12-15)19-4-2-3-5-21(19)28/h2-6,9,12-13,16-18,35H,7-8,10-11,14,29H2,1H3/t16?,17-,18+.
What are the key properties of 1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone has a molecular weight of 550.62 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 67294954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).