[(1R,5S)-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]-(1H-1,2,4-triazol-5-yl)methanone

C24H25FN8O4S — CID 67294410

IUPAC[(1R,5S)-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]-(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(-c3ccc(CO)c(F)c3)cnn2c1N
InChIInChI=1S/C24H25FN8O4S/c1-38(36,37)20-19(14-6-15-4-5-16(7-14)32(15)24(35)22-27-11-28-31-22)30-23-17(9-29-33(23)21(20)26)12-2-3-13(10-34)18(25)8-12/h2-3,8-9,11,14-16,34H,4-7,10,26H2,1H3,(H,27,28,31)/t14?,15-,16+
InChIKeyCNONETOLXUKWOV-MQVJKMGUSA-N
MW540.58 g/mol
LogP1.68
Rot. Bonds5

About [(1R,5S)-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]-(1H-1,2,4-triazol-5-yl)methanone

[(1R,5S)-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]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 67294410) 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-4-(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-4-(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 CID67294410
Molecular FormulaC24H25FN8O4S
Molecular Weight540.58 g/mol
Exact Mass540.17
IUPAC Name[(1R,5S)-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]-(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(-c3ccc(CO)c(F)c3)cnn2c1N
InChIInChI=1S/C24H25FN8O4S/c1-38(36,37)20-19(14-6-15-4-5-16(7-14)32(15)24(35)22-27-11-28-31-22)30-23-17(9-29-33(23)21(20)26)12-2-3-13(10-34)18(25)8-12/h2-3,8-9,11,14-16,34H,4-7,10,26H2,1H3,(H,27,28,31)/t14?,15-,16+
InChIKeyCNONETOLXUKWOV-MQVJKMGUSA-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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-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]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(1R,5S)-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]-(1H-1,2,4-triazol-5-yl)methanone (CID 67294410) is [(1R,5S)-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]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(1R,5S)-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]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(1R,5S)-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]-(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(-c3ccc(CO)c(F)c3)cnn2c1N.
What is the InChIKey of [(1R,5S)-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]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is CNONETOLXUKWOV-MQVJKMGUSA-N. The full InChI is InChI=1S/C24H25FN8O4S/c1-38(36,37)20-19(14-6-15-4-5-16(7-14)32(15)24(35)22-27-11-28-31-22)30-23-17(9-29-33(23)21(20)26)12-2-3-13(10-34)18(25)8-12/h2-3,8-9,11,14-16,34H,4-7,10,26H2,1H3,(H,27,28,31)/t14?,15-,16+.
What are the key properties of [(1R,5S)-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]-(1H-1,2,4-triazol-5-yl)methanone?
[(1R,5S)-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]-(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-4-(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 67294410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).