1-[(1S,5R)-3-[7-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

C23H26FN5O5S — CID 67294529

IUPAC1-[(1S,5R)-3-[7-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]-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(CO)c(F)c3)cnn2c1N
InChIInChI=1S/C23H26FN5O5S/c1-35(33,34)21-20(14-6-15-4-5-16(7-14)28(15)19(32)11-31)27-23-17(9-26-29(23)22(21)25)12-2-3-13(10-30)18(24)8-12/h2-3,8-9,14-16,30-31H,4-7,10-11,25H2,1H3/t14?,15-,16+
InChIKeyZBCWNCMPCWFEKT-MQVJKMGUSA-N
MW503.56 g/mol
LogP1.24
Rot. Bonds5

About 1-[(1S,5R)-3-[7-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]-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-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 67294529) has the molecular formula C23H26FN5O5S and a molecular weight of 503.56 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[7-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]-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-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
PubChem CID67294529
Molecular FormulaC23H26FN5O5S
Molecular Weight503.56 g/mol
Exact Mass503.16
IUPAC Name1-[(1S,5R)-3-[7-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]-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(CO)c(F)c3)cnn2c1N
InChIInChI=1S/C23H26FN5O5S/c1-35(33,34)21-20(14-6-15-4-5-16(7-14)28(15)19(32)11-31)27-23-17(9-26-29(23)22(21)25)12-2-3-13(10-30)18(24)8-12/h2-3,8-9,14-16,30-31H,4-7,10-11,25H2,1H3/t14?,15-,16+
InChIKeyZBCWNCMPCWFEKT-MQVJKMGUSA-N
XLogP1.24
TPSA151.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[7-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]-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-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 67294529) is 1-[(1S,5R)-3-[7-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]-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-[3-fluoro-4-(hydroxymethyl)phenyl]-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-[3-fluoro-4-(hydroxymethyl)phenyl]-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(CO)c(F)c3)cnn2c1N.
What is the InChIKey of 1-[(1S,5R)-3-[7-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The InChIKey is ZBCWNCMPCWFEKT-MQVJKMGUSA-N. The full InChI is InChI=1S/C23H26FN5O5S/c1-35(33,34)21-20(14-6-15-4-5-16(7-14)28(15)19(32)11-31)27-23-17(9-26-29(23)22(21)25)12-2-3-13(10-30)18(24)8-12/h2-3,8-9,14-16,30-31H,4-7,10-11,25H2,1H3/t14?,15-,16+.
What are the key properties of 1-[(1S,5R)-3-[7-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]-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-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone has a molecular weight of 503.56 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[7-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 67294529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).