1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

C26H27FN8O3 — CID 67294783

IUPAC1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc(-c4nn(C)cc4F)nc3)cnn2c1N
InChIInChI=1S/C26H27FN8O3/c1-13(37)22-23(15-7-16-4-5-17(8-15)34(16)21(38)12-36)31-26-18(10-30-35(26)25(22)28)14-3-6-20(29-9-14)24-19(27)11-33(2)32-24/h3,6,9-11,15-17,36H,4-5,7-8,12,28H2,1-2H3/t15?,16-,17+
InChIKeyHTFFTQVPNUBNFA-ALOPSCKCSA-N
MW518.55 g/mol
LogP2.35
Rot. Bonds5

About 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-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-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 67294783) has the molecular formula C26H27FN8O3 and a molecular weight of 518.55 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-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-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
PubChem CID67294783
Molecular FormulaC26H27FN8O3
Molecular Weight518.55 g/mol
Exact Mass518.22
IUPAC Name1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc(-c4nn(C)cc4F)nc3)cnn2c1N
InChIInChI=1S/C26H27FN8O3/c1-13(37)22-23(15-7-16-4-5-17(8-15)34(16)21(38)12-36)31-26-18(10-30-35(26)25(22)28)14-3-6-20(29-9-14)24-19(27)11-33(2)32-24/h3,6,9-11,15-17,36H,4-5,7-8,12,28H2,1-2H3/t15?,16-,17+
InChIKeyHTFFTQVPNUBNFA-ALOPSCKCSA-N
XLogP2.35
TPSA144.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-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-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-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-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 67294783) is 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-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-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-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-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc(-c4nn(C)cc4F)nc3)cnn2c1N.
What is the InChIKey of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The InChIKey is HTFFTQVPNUBNFA-ALOPSCKCSA-N. The full InChI is InChI=1S/C26H27FN8O3/c1-13(37)22-23(15-7-16-4-5-17(8-15)34(16)21(38)12-36)31-26-18(10-30-35(26)25(22)28)14-3-6-20(29-9-14)24-19(27)11-33(2)32-24/h3,6,9-11,15-17,36H,4-5,7-8,12,28H2,1-2H3/t15?,16-,17+.
What are the key properties of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-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-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-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 518.55 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-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 67294783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).