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

C26H25FN10O3S — CID 71128247

IUPAC[(5R)-3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
SMILESCS(=O)(=O)c1c(C2CC3CC[C@H](C2)N3C(=O)c2cn[nH]n2)nc2c(-c3cnn(-c4ccc(F)cc4)c3)cnn2c1N
InChIInChI=1S/C26H25FN10O3S/c1-41(39,40)23-22(14-8-18-6-7-19(9-14)36(18)26(38)21-12-29-34-33-21)32-25-20(11-31-37(25)24(23)28)15-10-30-35(13-15)17-4-2-16(27)3-5-17/h2-5,10-14,18-19H,6-9,28H2,1H3,(H,29,33,34)/t14?,18-,19?/m1/s1
InChIKeyPVIXGLNXQBWNRZ-PJOPYLDSSA-N
MW576.62 g/mol
LogP2.38
Rot. Bonds5

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

[(5R)-3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone (PubChem CID 71128247) has the molecular formula C26H25FN10O3S and a molecular weight of 576.62 g/mol. Its IUPAC name is [(5R)-3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(5R)-3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
PubChem CID71128247
Molecular FormulaC26H25FN10O3S
Molecular Weight576.62 g/mol
Exact Mass576.18
IUPAC Name[(5R)-3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
SMILESCS(=O)(=O)c1c(C2CC3CC[C@H](C2)N3C(=O)c2cn[nH]n2)nc2c(-c3cnn(-c4ccc(F)cc4)c3)cnn2c1N
InChIInChI=1S/C26H25FN10O3S/c1-41(39,40)23-22(14-8-18-6-7-19(9-14)36(18)26(38)21-12-29-34-33-21)32-25-20(11-31-37(25)24(23)28)15-10-30-35(13-15)17-4-2-16(27)3-5-17/h2-5,10-14,18-19H,6-9,28H2,1H3,(H,29,33,34)/t14?,18-,19?/m1/s1
InChIKeyPVIXGLNXQBWNRZ-PJOPYLDSSA-N
XLogP2.38
TPSA170.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(5R)-3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone (CID 71128247) is [(5R)-3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [(5R)-3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(5R)-3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone is CS(=O)(=O)c1c(C2CC3CC[C@H](C2)N3C(=O)c2cn[nH]n2)nc2c(-c3cnn(-c4ccc(F)cc4)c3)cnn2c1N.
What is the InChIKey of [(5R)-3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is PVIXGLNXQBWNRZ-PJOPYLDSSA-N. The full InChI is InChI=1S/C26H25FN10O3S/c1-41(39,40)23-22(14-8-18-6-7-19(9-14)36(18)26(38)21-12-29-34-33-21)32-25-20(11-31-37(25)24(23)28)15-10-30-35(13-15)17-4-2-16(27)3-5-17/h2-5,10-14,18-19H,6-9,28H2,1H3,(H,29,33,34)/t14?,18-,19?/m1/s1.
What are the key properties of [(5R)-3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?
[(5R)-3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 576.62 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 71128247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).