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

C24H25FN8O4S — CID 67297163

IUPAC[(1R,5S)-3-[7-amino-3-[3-fluoro-2-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cccc(F)c3CO)cnn2c1N
InChIInChI=1S/C24H25FN8O4S/c1-38(36,37)20-19(12-7-13-5-6-14(8-12)32(13)24(35)22-27-11-28-31-22)30-23-16(9-29-33(23)21(20)26)15-3-2-4-18(25)17(15)10-34/h2-4,9,11-14,34H,5-8,10,26H2,1H3,(H,27,28,31)/t12?,13-,14+
InChIKeyRYLLFDSEXVHYBP-AGUYFDCRSA-N
MW540.58 g/mol
LogP1.68
Rot. Bonds5

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

[(1R,5S)-3-[7-amino-3-[3-fluoro-2-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 67297163) has the molecular formula C24H25FN8O4S and a molecular weight of 540.58 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-[3-fluoro-2-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-[7-amino-3-[3-fluoro-2-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID67297163
Molecular FormulaC24H25FN8O4S
Molecular Weight540.58 g/mol
Exact Mass540.17
IUPAC Name[(1R,5S)-3-[7-amino-3-[3-fluoro-2-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cccc(F)c3CO)cnn2c1N
InChIInChI=1S/C24H25FN8O4S/c1-38(36,37)20-19(12-7-13-5-6-14(8-12)32(13)24(35)22-27-11-28-31-22)30-23-16(9-29-33(23)21(20)26)15-3-2-4-18(25)17(15)10-34/h2-4,9,11-14,34H,5-8,10,26H2,1H3,(H,27,28,31)/t12?,13-,14+
InChIKeyRYLLFDSEXVHYBP-AGUYFDCRSA-N
XLogP1.68
TPSA172.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,5S)-3-[7-amino-3-[3-fluoro-2-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[7-amino-3-[3-fluoro-2-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(1R,5S)-3-[7-amino-3-[3-fluoro-2-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 67297163) is [(1R,5S)-3-[7-amino-3-[3-fluoro-2-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(1R,5S)-3-[7-amino-3-[3-fluoro-2-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(1R,5S)-3-[7-amino-3-[3-fluoro-2-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cccc(F)c3CO)cnn2c1N.
What is the InChIKey of [(1R,5S)-3-[7-amino-3-[3-fluoro-2-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is RYLLFDSEXVHYBP-AGUYFDCRSA-N. The full InChI is InChI=1S/C24H25FN8O4S/c1-38(36,37)20-19(12-7-13-5-6-14(8-12)32(13)24(35)22-27-11-28-31-22)30-23-16(9-29-33(23)21(20)26)15-3-2-4-18(25)17(15)10-34/h2-4,9,11-14,34H,5-8,10,26H2,1H3,(H,27,28,31)/t12?,13-,14+.
What are the key properties of [(1R,5S)-3-[7-amino-3-[3-fluoro-2-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(1R,5S)-3-[7-amino-3-[3-fluoro-2-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 540.58 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-3-[3-fluoro-2-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 67297163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).