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

C26H27FN8O2 — CID 71115440

IUPAC1-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESNc1c(C2CC2)c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3cnc(-c4ncc[nH]4)c(F)c3)cnn12
InChIInChI=1S/C26H27FN8O2/c27-19-9-15(10-31-23(19)25-29-5-6-30-25)18-11-32-35-24(28)21(13-1-2-13)22(33-26(18)35)14-7-16-3-4-17(8-14)34(16)20(37)12-36/h5-6,9-11,13-14,16-17,36H,1-4,7-8,12,28H2,(H,29,30)/t14?,16-,17+
InChIKeyAALIHNWEZKKDJI-ZXFUBFMLSA-N
MW502.55 g/mol
LogP3.01
Rot. Bonds5

About 1-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-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-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 71115440) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-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-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
PubChem CID71115440
Molecular FormulaC26H27FN8O2
Molecular Weight502.55 g/mol
Exact Mass502.22
IUPAC Name1-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESNc1c(C2CC2)c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3cnc(-c4ncc[nH]4)c(F)c3)cnn12
InChIInChI=1S/C26H27FN8O2/c27-19-9-15(10-31-23(19)25-29-5-6-30-25)18-11-32-35-24(28)21(13-1-2-13)22(33-26(18)35)14-7-16-3-4-17(8-14)34(16)20(37)12-36/h5-6,9-11,13-14,16-17,36H,1-4,7-8,12,28H2,(H,29,30)/t14?,16-,17+
InChIKeyAALIHNWEZKKDJI-ZXFUBFMLSA-N
XLogP3.01
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-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-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 71115440) is 1-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-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-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-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-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is Nc1c(C2CC2)c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3cnc(-c4ncc[nH]4)c(F)c3)cnn12.
What is the InChIKey of 1-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The InChIKey is AALIHNWEZKKDJI-ZXFUBFMLSA-N. The full InChI is InChI=1S/C26H27FN8O2/c27-19-9-15(10-31-23(19)25-29-5-6-30-25)18-11-32-35-24(28)21(13-1-2-13)22(33-26(18)35)14-7-16-3-4-17(8-14)34(16)20(37)12-36/h5-6,9-11,13-14,16-17,36H,1-4,7-8,12,28H2,(H,29,30)/t14?,16-,17+.
What are the key properties of 1-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-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-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-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 502.55 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[5-fluoro-6-(1H-imidazol-2-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 71115440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).