5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

C32H28FN9O3 — CID 154473489

IUPAC5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
SMILESCOc1ccc(-c2ccc(-c3cnn4c5c(c(C6CC7N(C(=O)c8ncn[nH]8)C8CCC87C6)nc34)C(=O)CCN5)cn2)cc1F
InChIInChI=1S/C32H28FN9O3/c1-45-23-5-3-16(10-20(23)33)21-4-2-17(13-35-21)19-14-38-42-29(19)39-27(26-22(43)7-9-34-30(26)42)18-11-25-32(12-18)8-6-24(32)41(25)31(44)28-36-15-37-40-28/h2-5,10,13-15,18,24-25,34H,6-9,11-12H2,1H3,(H,36,37,40)
InChIKeyUORYJSQRBUBAQR-UHFFFAOYSA-N
MW605.63 g/mol
LogP4.27
Rot. Bonds5

About 5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (PubChem CID 154473489) has the molecular formula C32H28FN9O3 and a molecular weight of 605.63 g/mol. Its IUPAC name is 5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.

Molecular Properties

Compound Name5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
PubChem CID154473489
Molecular FormulaC32H28FN9O3
Molecular Weight605.63 g/mol
Exact Mass605.23
IUPAC Name5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
SMILESCOc1ccc(-c2ccc(-c3cnn4c5c(c(C6CC7N(C(=O)c8ncn[nH]8)C8CCC87C6)nc34)C(=O)CCN5)cn2)cc1F
InChIInChI=1S/C32H28FN9O3/c1-45-23-5-3-16(10-20(23)33)21-4-2-17(13-35-21)19-14-38-42-29(19)39-27(26-22(43)7-9-34-30(26)42)18-11-25-32(12-18)8-6-24(32)41(25)31(44)28-36-15-37-40-28/h2-5,10,13-15,18,24-25,34H,6-9,11-12H2,1H3,(H,36,37,40)
InChIKeyUORYJSQRBUBAQR-UHFFFAOYSA-N
XLogP4.27
TPSA143.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.63
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one with MolForge

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Related Compounds

[(1R,5S)-3-[7-amino-3-[6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 67295306
[(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 71115715
[(1R,5S)-3-[7-amino-3-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 71115552
1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 53339839
1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-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 67294477
5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile
CID 67300393
[(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 67295288
[(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 67294979
[3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 77261335
[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 67294929
1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 123771328
[3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 71115750

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The IUPAC name of 5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (CID 154473489) is 5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.
What is the SMILES notation for 5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The canonical SMILES for 5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is COc1ccc(-c2ccc(-c3cnn4c5c(c(C6CC7N(C(=O)c8ncn[nH]8)C8CCC87C6)nc34)C(=O)CCN5)cn2)cc1F.
What is the InChIKey of 5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The InChIKey is UORYJSQRBUBAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN9O3/c1-45-23-5-3-16(10-20(23)33)21-4-2-17(13-35-21)19-14-38-42-29(19)39-27(26-22(43)7-9-34-30(26)42)18-11-25-32(12-18)8-6-24(32)41(25)31(44)28-36-15-37-40-28/h2-5,10,13-15,18,24-25,34H,6-9,11-12H2,1H3,(H,36,37,40).
What are the key properties of 5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one has a molecular weight of 605.63 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is sourced from PubChem (CID 154473489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).