[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

C25H25N11O3S — CID 67295210

IUPAC[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[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(-c3cnn(-c4ccccn4)c3)cnn2c1N
InChIInChI=1S/C25H25N11O3S/c1-40(38,39)21-20(14-8-16-5-6-17(9-14)35(16)25(37)23-28-13-29-33-23)32-24-18(11-31-36(24)22(21)26)15-10-30-34(12-15)19-4-2-3-7-27-19/h2-4,7,10-14,16-17H,5-6,8-9,26H2,1H3,(H,28,29,33)/t14?,16-,17+
InChIKeyXFVFWFVEWOCTNY-ZXFUBFMLSA-N
MW559.62 g/mol
LogP1.63
Rot. Bonds5

About [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[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-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 67295210) has the molecular formula C25H25N11O3S and a molecular weight of 559.62 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[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-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID67295210
Molecular FormulaC25H25N11O3S
Molecular Weight559.62 g/mol
Exact Mass559.19
IUPAC Name[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[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(-c3cnn(-c4ccccn4)c3)cnn2c1N
InChIInChI=1S/C25H25N11O3S/c1-40(38,39)21-20(14-8-16-5-6-17(9-14)35(16)25(37)23-28-13-29-33-23)32-24-18(11-31-36(24)22(21)26)15-10-30-34(12-15)19-4-2-3-7-27-19/h2-4,7,10-14,16-17H,5-6,8-9,26H2,1H3,(H,28,29,33)/t14?,16-,17+
InChIKeyXFVFWFVEWOCTNY-ZXFUBFMLSA-N
XLogP1.63
TPSA182.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[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-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 67295210) is [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[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-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[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-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[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(-c3cnn(-c4ccccn4)c3)cnn2c1N.
What is the InChIKey of [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[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 XFVFWFVEWOCTNY-ZXFUBFMLSA-N. The full InChI is InChI=1S/C25H25N11O3S/c1-40(38,39)21-20(14-8-16-5-6-17(9-14)35(16)25(37)23-28-13-29-33-23)32-24-18(11-31-36(24)22(21)26)15-10-30-34(12-15)19-4-2-3-7-27-19/h2-4,7,10-14,16-17H,5-6,8-9,26H2,1H3,(H,28,29,33)/t14?,16-,17+.
What are the key properties of [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[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-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[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 559.62 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[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 67295210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).