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

C28H27FN6O3 — CID 67294592

IUPAC1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(3-fluorophenyl)-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(-c4cccc(F)c4)nc3)cnn2c1N
InChIInChI=1S/C28H27FN6O3/c1-15(37)25-26(18-10-20-6-7-21(11-18)34(20)24(38)14-36)33-28-22(13-32-35(28)27(25)30)17-5-8-23(31-12-17)16-3-2-4-19(29)9-16/h2-5,8-9,12-13,18,20-21,36H,6-7,10-11,14,30H2,1H3/t18?,20-,21+
InChIKeyRDXQTELGIXINSW-VCSGRIEYSA-N
MW514.56 g/mol
LogP3.61
Rot. Bonds5

About 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(3-fluorophenyl)-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-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 67294592) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(3-fluorophenyl)-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-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
PubChem CID67294592
Molecular FormulaC28H27FN6O3
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC Name1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(3-fluorophenyl)-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(-c4cccc(F)c4)nc3)cnn2c1N
InChIInChI=1S/C28H27FN6O3/c1-15(37)25-26(18-10-20-6-7-21(11-18)34(20)24(38)14-36)33-28-22(13-32-35(28)27(25)30)17-5-8-23(31-12-17)16-3-2-4-19(29)9-16/h2-5,8-9,12-13,18,20-21,36H,6-7,10-11,14,30H2,1H3/t18?,20-,21+
InChIKeyRDXQTELGIXINSW-VCSGRIEYSA-N
XLogP3.61
TPSA126.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(3-fluorophenyl)-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-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 67294592) is 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(3-fluorophenyl)-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-(3-fluorophenyl)-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-(3-fluorophenyl)-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(-c4cccc(F)c4)nc3)cnn2c1N.
What is the InChIKey of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The InChIKey is RDXQTELGIXINSW-VCSGRIEYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-15(37)25-26(18-10-20-6-7-21(11-18)34(20)24(38)14-36)33-28-22(13-32-35(28)27(25)30)17-5-8-23(31-12-17)16-3-2-4-19(29)9-16/h2-5,8-9,12-13,18,20-21,36H,6-7,10-11,14,30H2,1H3/t18?,20-,21+.
What are the key properties of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(3-fluorophenyl)-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-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone has a molecular weight of 514.56 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 67294592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).