1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C34H35FN8O3 — CID 123598161

IUPAC1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCC1CC=NN=C1C(=O)N1C2CCC1CC(c1nc3c(-c4ccc(-c5ccc(OC)c(F)c5)nc4)cnn3c(N)c1C(C)=O)C2
InChIInChI=1S/C34H35FN8O3/c1-4-19-11-12-38-41-31(19)34(45)42-23-7-8-24(42)14-22(13-23)30-29(18(2)44)32(36)43-33(40-30)25(17-39-43)21-5-9-27(37-16-21)20-6-10-28(46-3)26(35)15-20/h5-6,9-10,12,15-17,19,22-24H,4,7-8,11,13-14,36H2,1-3H3
InChIKeyFXFOKYFFMTVCTE-UHFFFAOYSA-N
MW622.71 g/mol
LogP5.48
Rot. Bonds7

About 1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 123598161) has the molecular formula C34H35FN8O3 and a molecular weight of 622.71 g/mol. Its IUPAC name is 1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID123598161
Molecular FormulaC34H35FN8O3
Molecular Weight622.71 g/mol
Exact Mass622.28
IUPAC Name1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCC1CC=NN=C1C(=O)N1C2CCC1CC(c1nc3c(-c4ccc(-c5ccc(OC)c(F)c5)nc4)cnn3c(N)c1C(C)=O)C2
InChIInChI=1S/C34H35FN8O3/c1-4-19-11-12-38-41-31(19)34(45)42-23-7-8-24(42)14-22(13-23)30-29(18(2)44)32(36)43-33(40-30)25(17-39-43)21-5-9-27(37-16-21)20-6-10-28(46-3)26(35)15-20/h5-6,9-10,12,15-17,19,22-24H,4,7-8,11,13-14,36H2,1-3H3
InChIKeyFXFOKYFFMTVCTE-UHFFFAOYSA-N
XLogP5.48
TPSA140.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 123598161) is 1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CCC1CC=NN=C1C(=O)N1C2CCC1CC(c1nc3c(-c4ccc(-c5ccc(OC)c(F)c5)nc4)cnn3c(N)c1C(C)=O)C2.
What is the InChIKey of 1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is FXFOKYFFMTVCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O3/c1-4-19-11-12-38-41-31(19)34(45)42-23-7-8-24(42)14-22(13-23)30-29(18(2)44)32(36)43-33(40-30)25(17-39-43)21-5-9-27(37-16-21)20-6-10-28(46-3)26(35)15-20/h5-6,9-10,12,15-17,19,22-24H,4,7-8,11,13-14,36H2,1-3H3.
What are the key properties of 1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 622.71 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 123598161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).