[(5R)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone

C25H25F3N8O4S — CID 158475480

IUPAC[(5R)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone
SMILESCS(=O)(=O)c1c(C2CC3CC[C@H](C2)N3C(=O)C2=NN=CC2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C25H25F3N8O4S/c1-41(39,40)20-19(13-8-14-3-4-15(9-13)35(14)24(38)18-6-7-31-34-18)33-23-16(11-32-36(23)22(20)29)12-2-5-17(30-10-12)21(37)25(26,27)28/h2,5,7,10-11,13-15,21,37H,3-4,6,8-9,29H2,1H3/t13?,14-,15?,21?/m1/s1
InChIKeyHGWLPJZRIRKKPH-IDOZNMCHSA-N
MW590.59 g/mol
LogP2.44
Rot. Bonds5

About [(5R)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone

[(5R)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone (PubChem CID 158475480) has the molecular formula C25H25F3N8O4S and a molecular weight of 590.59 g/mol. Its IUPAC name is [(5R)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(5R)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone
PubChem CID158475480
Molecular FormulaC25H25F3N8O4S
Molecular Weight590.59 g/mol
Exact Mass590.17
IUPAC Name[(5R)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone
SMILESCS(=O)(=O)c1c(C2CC3CC[C@H](C2)N3C(=O)C2=NN=CC2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C25H25F3N8O4S/c1-41(39,40)20-19(13-8-14-3-4-15(9-13)35(14)24(38)18-6-7-31-34-18)33-23-16(11-32-36(23)22(20)29)12-2-5-17(30-10-12)21(37)25(26,27)28/h2,5,7,10-11,13-15,21,37H,3-4,6,8-9,29H2,1H3/t13?,14-,15?,21?/m1/s1
InChIKeyHGWLPJZRIRKKPH-IDOZNMCHSA-N
XLogP2.44
TPSA168.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 52.44
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-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone?
The IUPAC name of [(5R)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone (CID 158475480) is [(5R)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(5R)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone?
The canonical SMILES for [(5R)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone is CS(=O)(=O)c1c(C2CC3CC[C@H](C2)N3C(=O)C2=NN=CC2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N.
What is the InChIKey of [(5R)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone?
The InChIKey is HGWLPJZRIRKKPH-IDOZNMCHSA-N. The full InChI is InChI=1S/C25H25F3N8O4S/c1-41(39,40)20-19(13-8-14-3-4-15(9-13)35(14)24(38)18-6-7-31-34-18)33-23-16(11-32-36(23)22(20)29)12-2-5-17(30-10-12)21(37)25(26,27)28/h2,5,7,10-11,13-15,21,37H,3-4,6,8-9,29H2,1H3/t13?,14-,15?,21?/m1/s1.
What are the key properties of [(5R)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone?
[(5R)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone has a molecular weight of 590.59 g/mol, XLogP of 2.44, 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-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(4H-pyrazol-3-yl)methanone is sourced from PubChem (CID 158475480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).