5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile

C24H24FN7OS — CID 167319094

About 5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile

5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (PubChem CID 167319094) has the molecular formula C24H24FN7OS and a molecular weight of 477.57 g/mol. Its IUPAC name is 5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
• PubChem CID: 167319094
• Molecular Formula: C24H24FN7OS
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.17
• IUPAC Name: 5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
• SMILES: N#Cc1ncc(-c2ccc(-c3cnc(N(C4CC4)[C@@H]4C[C@@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)s1
• InChI: InChI=1S/C24H24FN7OS/c25-23-17-3-1-2-14(29-17)9-19(23)32(15-5-6-15)24-28-11-18(30-31-24)16-7-4-13(8-20(16)33)21-12-27-22(10-26)34-21/h4,7-8,11-12,14-15,17,19,23,29,33H,1-3,5-6,9H2/t14-,17-,19+,23-/m0/s1
• InChIKey: BPSDOHSHRRXNJL-UJOKMUSASA-N
• XLogP: 3.83
• TPSA: 110.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?

The IUPAC name of 5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (CID 167319094) is 5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile.

What is the SMILES notation for 5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?

The canonical SMILES for 5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile is N#Cc1ncc(-c2ccc(-c3cnc(N(C4CC4)[C@@H]4C[C@@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)s1.

What is the InChIKey of 5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?

The InChIKey is BPSDOHSHRRXNJL-UJOKMUSASA-N. The full InChI is InChI=1S/C24H24FN7OS/c25-23-17-3-1-2-14(29-17)9-19(23)32(15-5-6-15)24-28-11-18(30-31-24)16-7-4-13(8-20(16)33)21-12-27-22(10-26)34-21/h4,7-8,11-12,14-15,17,19,23,29,33H,1-3,5-6,9H2/t14-,17-,19+,23-/m0/s1.

What are the key properties of 5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?

5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile has a molecular weight of 477.57 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 167319094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).