1-[(1S,5R)-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]-2-hydroxyethanone

C25H28N8O4S — CID 87344625

IUPAC1-[(1S,5R)-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]-2-hydroxyethanone
SMILES[2H]C([2H])([2H])n1ccc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)n1
InChIInChI=1S/C25H28N8O4S/c1-31-8-7-20(30-31)19-6-3-14(11-27-19)18-12-28-33-24(26)23(38(2,36)37)22(29-25(18)33)15-9-16-4-5-17(10-15)32(16)21(35)13-34/h3,6-8,11-12,15-17,34H,4-5,9-10,13,26H2,1-2H3/t15?,16-,17+/i1D3
InChIKeyJRMPPKZNKYFLPI-ZIDLVMCTSA-N
MW539.64 g/mol
LogP1.41
Rot. Bonds6

About 1-[(1S,5R)-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]-2-hydroxyethanone

1-[(1S,5R)-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]-2-hydroxyethanone (PubChem CID 87344625) has the molecular formula C25H28N8O4S and a molecular weight of 539.64 g/mol. Its IUPAC name is 1-[(1S,5R)-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]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S,5R)-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]-2-hydroxyethanone
PubChem CID87344625
Molecular FormulaC25H28N8O4S
Molecular Weight539.64 g/mol
Exact Mass539.21
IUPAC Name1-[(1S,5R)-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]-2-hydroxyethanone
SMILES[2H]C([2H])([2H])n1ccc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)n1
InChIInChI=1S/C25H28N8O4S/c1-31-8-7-20(30-31)19-6-3-14(11-27-19)18-12-28-33-24(26)23(38(2,36)37)22(29-25(18)33)15-9-16-4-5-17(10-15)32(16)21(35)13-34/h3,6-8,11-12,15-17,34H,4-5,9-10,13,26H2,1-2H3/t15?,16-,17+/i1D3
InChIKeyJRMPPKZNKYFLPI-ZIDLVMCTSA-N
XLogP1.41
TPSA161.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[(1S,5R)-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]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-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]-2-hydroxyethanone?
The IUPAC name of 1-[(1S,5R)-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]-2-hydroxyethanone (CID 87344625) is 1-[(1S,5R)-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]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S,5R)-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]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S,5R)-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]-2-hydroxyethanone is [2H]C([2H])([2H])n1ccc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)n1.
What is the InChIKey of 1-[(1S,5R)-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]-2-hydroxyethanone?
The InChIKey is JRMPPKZNKYFLPI-ZIDLVMCTSA-N. The full InChI is InChI=1S/C25H28N8O4S/c1-31-8-7-20(30-31)19-6-3-14(11-27-19)18-12-28-33-24(26)23(38(2,36)37)22(29-25(18)33)15-9-16-4-5-17(10-15)32(16)21(35)13-34/h3,6-8,11-12,15-17,34H,4-5,9-10,13,26H2,1-2H3/t15?,16-,17+/i1D3.
What are the key properties of 1-[(1S,5R)-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]-2-hydroxyethanone?
1-[(1S,5R)-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]-2-hydroxyethanone has a molecular weight of 539.64 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-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]-2-hydroxyethanone is sourced from PubChem (CID 87344625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).