1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone

C29H29FN6O3 — CID 163659979

IUPAC1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone
SMILESCC(=O)c1c(C2C[C@H]3CCC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N
InChIInChI=1S/C29H29FN6O3/c1-16(38)26-27(18-11-19-5-4-6-20(12-18)35(19)25(39)15-37)34-29-22(14-33-36(29)28(26)31)17-9-10-24(32-13-17)21-7-2-3-8-23(21)30/h2-3,7-10,13-14,18-20,37H,4-6,11-12,15,31H2,1H3/t18?,19-,20+
InChIKeyITOGEAHVJQDRCD-IHWFROFDSA-N
MW528.59 g/mol
LogP4.00
Rot. Bonds5

About 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone

1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone (PubChem CID 163659979) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone
PubChem CID163659979
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Name1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone
SMILESCC(=O)c1c(C2C[C@H]3CCC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N
InChIInChI=1S/C29H29FN6O3/c1-16(38)26-27(18-11-19-5-4-6-20(12-18)35(19)25(39)15-37)34-29-22(14-33-36(29)28(26)31)17-9-10-24(32-13-17)21-7-2-3-8-23(21)30/h2-3,7-10,13-14,18-20,37H,4-6,11-12,15,31H2,1H3/t18?,19-,20+
InChIKeyITOGEAHVJQDRCD-IHWFROFDSA-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 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone (CID 163659979) is 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone is CC(=O)c1c(C2C[C@H]3CCC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N.
What is the InChIKey of 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone?
The InChIKey is ITOGEAHVJQDRCD-IHWFROFDSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-16(38)26-27(18-11-19-5-4-6-20(12-18)35(19)25(39)15-37)34-29-22(14-33-36(29)28(26)31)17-9-10-24(32-13-17)21-7-2-3-8-23(21)30/h2-3,7-10,13-14,18-20,37H,4-6,11-12,15,31H2,1H3/t18?,19-,20+.
What are the key properties of 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone?
1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone 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 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonan-9-yl]-2-hydroxyethanone is sourced from PubChem (CID 163659979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).