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

C29H29FN6O3 — CID 67294903

IUPAC(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)[C@@H](C)O)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N
InChIInChI=1S/C29H29FN6O3/c1-15(37)25-26(19-11-21-8-9-22(12-19)35(21)29(39)16(2)38)34-28-23(14-33-36(28)27(25)31)18-5-10-24(32-13-18)17-3-6-20(30)7-4-17/h3-7,10,13-14,16,19,21-22,38H,8-9,11-12,31H2,1-2H3/t16-,19?,21-,22+/m1/s1
InChIKeyWTDZQADZNAFIRT-YRBBNYTNSA-N
MW528.59 g/mol
LogP4.00
Rot. Bonds5

About (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one

(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one (PubChem CID 67294903) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
PubChem CID67294903
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Name(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)[C@@H](C)O)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N
InChIInChI=1S/C29H29FN6O3/c1-15(37)25-26(19-11-21-8-9-22(12-19)35(21)29(39)16(2)38)34-28-23(14-33-36(28)27(25)31)18-5-10-24(32-13-18)17-3-6-20(30)7-4-17/h3-7,10,13-14,16,19,21-22,38H,8-9,11-12,31H2,1-2H3/t16-,19?,21-,22+/m1/s1
InChIKeyWTDZQADZNAFIRT-YRBBNYTNSA-N
XLogP4.00
TPSA126.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one (CID 67294903) is (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)[C@@H](C)O)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N.
What is the InChIKey of (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
The InChIKey is WTDZQADZNAFIRT-YRBBNYTNSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-15(37)25-26(19-11-21-8-9-22(12-19)35(21)29(39)16(2)38)34-28-23(14-33-36(28)27(25)31)18-5-10-24(32-13-18)17-3-6-20(30)7-4-17/h3-7,10,13-14,16,19,21-22,38H,8-9,11-12,31H2,1-2H3/t16-,19?,21-,22+/m1/s1.
What are the key properties of (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one has a molecular weight of 528.59 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 67294903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).