[(1R,5S)-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]-(1H-pyrazol-5-yl)methanone

C25H25F3N8O4S — CID 67294676

IUPAC[(1R,5S)-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]-(1H-pyrazol-5-yl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccn[nH]2)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,3-4,8-9,29H2,1H3,(H,31,34)/t13?,14-,15+,21?
InChIKeyISTGFBGYCTVDFZ-QWMFCEPWSA-N
MW590.59 g/mol
LogP2.65
Rot. Bonds5

About [(1R,5S)-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]-(1H-pyrazol-5-yl)methanone

[(1R,5S)-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]-(1H-pyrazol-5-yl)methanone (PubChem CID 67294676) has the molecular formula C25H25F3N8O4S and a molecular weight of 590.59 g/mol. Its IUPAC name is [(1R,5S)-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]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-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]-(1H-pyrazol-5-yl)methanone
PubChem CID67294676
Molecular FormulaC25H25F3N8O4S
Molecular Weight590.59 g/mol
Exact Mass590.17
IUPAC Name[(1R,5S)-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]-(1H-pyrazol-5-yl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccn[nH]2)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,3-4,8-9,29H2,1H3,(H,31,34)/t13?,14-,15+,21?
InChIKeyISTGFBGYCTVDFZ-QWMFCEPWSA-N
XLogP2.65
TPSA172.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.59
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,5S)-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]-(1H-pyrazol-5-yl)methanone with MolForge

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Related Compounds

[(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
[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone
CID 67294413
[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 67294790
1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294791
[(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone
CID 67294895
[(1R,5S)-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]-(1H-1,2,4-triazol-5-yl)methanone
CID 67294959
1-[(1S,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]-2-hydroxyethanone
CID 67295042
[(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone
CID 67295296
[(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
1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67297246
[(2R,5R)-2-[2-[7-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-5-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 68272950
1-[7-amino-5-[2-[(2R,5R)-5-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 68273143

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-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]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [(1R,5S)-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]-(1H-pyrazol-5-yl)methanone (CID 67294676) is [(1R,5S)-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]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(1R,5S)-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]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(1R,5S)-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]-(1H-pyrazol-5-yl)methanone is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccn[nH]2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N.
What is the InChIKey of [(1R,5S)-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]-(1H-pyrazol-5-yl)methanone?
The InChIKey is ISTGFBGYCTVDFZ-QWMFCEPWSA-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,3-4,8-9,29H2,1H3,(H,31,34)/t13?,14-,15+,21?.
What are the key properties of [(1R,5S)-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]-(1H-pyrazol-5-yl)methanone?
[(1R,5S)-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]-(1H-pyrazol-5-yl)methanone has a molecular weight of 590.59 g/mol, XLogP of 2.65, 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-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]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 67294676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).