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

C25H25FN8O3 — CID 67294428

IUPAC1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-pyrazol-5-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(-c3cnc(-c4ccn[nH]4)c(F)c3)cnn2c1N
InChIInChI=1S/C25H25FN8O3/c1-12(36)21-22(13-6-15-2-3-16(7-13)33(15)20(37)11-35)31-25-17(10-30-34(25)24(21)27)14-8-18(26)23(28-9-14)19-4-5-29-32-19/h4-5,8-10,13,15-16,35H,2-3,6-7,11,27H2,1H3,(H,29,32)/t13?,15-,16+
InChIKeyVQPIIMUXEJHSGT-VHRNVKJDSA-N
MW504.53 g/mol
LogP2.33
Rot. Bonds5

About 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-pyrazol-5-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-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 67294428) has the molecular formula C25H25FN8O3 and a molecular weight of 504.53 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-pyrazol-5-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-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
PubChem CID67294428
Molecular FormulaC25H25FN8O3
Molecular Weight504.53 g/mol
Exact Mass504.20
IUPAC Name1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-pyrazol-5-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(-c3cnc(-c4ccn[nH]4)c(F)c3)cnn2c1N
InChIInChI=1S/C25H25FN8O3/c1-12(36)21-22(13-6-15-2-3-16(7-13)33(15)20(37)11-35)31-25-17(10-30-34(25)24(21)27)14-8-18(26)23(28-9-14)19-4-5-29-32-19/h4-5,8-10,13,15-16,35H,2-3,6-7,11,27H2,1H3,(H,29,32)/t13?,15-,16+
InChIKeyVQPIIMUXEJHSGT-VHRNVKJDSA-N
XLogP2.33
TPSA155.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-pyrazol-5-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-[5-fluoro-6-(1H-pyrazol-5-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-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 67294428) is 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-pyrazol-5-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-[5-fluoro-6-(1H-pyrazol-5-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-[5-fluoro-6-(1H-pyrazol-5-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(-c3cnc(-c4ccn[nH]4)c(F)c3)cnn2c1N.
What is the InChIKey of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The InChIKey is VQPIIMUXEJHSGT-VHRNVKJDSA-N. The full InChI is InChI=1S/C25H25FN8O3/c1-12(36)21-22(13-6-15-2-3-16(7-13)33(15)20(37)11-35)31-25-17(10-30-34(25)24(21)27)14-8-18(26)23(28-9-14)19-4-5-29-32-19/h4-5,8-10,13,15-16,35H,2-3,6-7,11,27H2,1H3,(H,29,32)/t13?,15-,16+.
What are the key properties of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-pyrazol-5-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-[5-fluoro-6-(1H-pyrazol-5-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 504.53 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-pyrazol-5-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 67294428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).