[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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

C26H27N11O3S — CID 89287408

IUPAC[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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
SMILES[2H]C([2H])([2H])n1ccc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)n1
InChIInChI=1S/C26H27N11O3S/c1-35-8-7-20(34-35)19-6-3-14(11-28-19)18-12-31-37-23(27)22(41(2,39)40)21(32-25(18)37)15-9-16-4-5-17(10-15)36(16)26(38)24-29-13-30-33-24/h3,6-8,11-13,15-17H,4-5,9-10,27H2,1-2H3,(H,29,30,33)/t15?,16-,17+/i1D3
InChIKeyHYPGHNJRMIYGKU-ZIDLVMCTSA-N
MW576.66 g/mol
LogP1.85
Rot. Bonds6

About [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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

[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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 (PubChem CID 89287408) has the molecular formula C26H27N11O3S and a molecular weight of 576.66 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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.

Molecular Properties

Compound Name[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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
PubChem CID89287408
Molecular FormulaC26H27N11O3S
Molecular Weight576.66 g/mol
Exact Mass576.22
IUPAC Name[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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
SMILES[2H]C([2H])([2H])n1ccc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)n1
InChIInChI=1S/C26H27N11O3S/c1-35-8-7-20(34-35)19-6-3-14(11-28-19)18-12-31-37-23(27)22(41(2,39)40)21(32-25(18)37)15-9-16-4-5-17(10-15)36(16)26(38)24-29-13-30-33-24/h3,6-8,11-13,15-17H,4-5,9-10,27H2,1-2H3,(H,29,30,33)/t15?,16-,17+/i1D3
InChIKeyHYPGHNJRMIYGKU-ZIDLVMCTSA-N
XLogP1.85
TPSA182.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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?
The IUPAC name of [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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 89287408) is [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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.
What is the SMILES notation for [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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?
The canonical SMILES for [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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 is [2H]C([2H])([2H])n1ccc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)n1.
What is the InChIKey of [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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?
The InChIKey is HYPGHNJRMIYGKU-ZIDLVMCTSA-N. The full InChI is InChI=1S/C26H27N11O3S/c1-35-8-7-20(34-35)19-6-3-14(11-28-19)18-12-31-37-23(27)22(41(2,39)40)21(32-25(18)37)15-9-16-4-5-17(10-15)36(16)26(38)24-29-13-30-33-24/h3,6-8,11-13,15-17H,4-5,9-10,27H2,1-2H3,(H,29,30,33)/t15?,16-,17+/i1D3.
What are the key properties of [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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?
[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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 has a molecular weight of 576.66 g/mol, XLogP of 1.85, 6 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-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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 is sourced from PubChem (CID 89287408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).