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

C26H28FN7OS — CID 167319044

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

4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (PubChem CID 167319044) has the molecular formula C26H28FN7OS and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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: 4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
• PubChem CID: 167319044
• Molecular Formula: C26H28FN7OS
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.21
• IUPAC Name: 4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
• SMILES: C[C@@]12CCC[C@@](C)(N1)[C@@H](F)[C@@H](N(c1ncc(-c3ccc(-c4csc(C#N)n4)cc3O)nn1)C1CC1)C2
• InChI: InChI=1S/C26H28FN7OS/c1-25-8-3-9-26(2,33-25)23(27)20(11-25)34(16-5-6-16)24-29-13-18(31-32-24)17-7-4-15(10-21(17)35)19-14-36-22(12-28)30-19/h4,7,10,13-14,16,20,23,33,35H,3,5-6,8-9,11H2,1-2H3/t20-,23-,25-,26+/m0/s1
• InChIKey: FEYMXJCTHRZKAA-IDCRYQTOSA-N
• XLogP: 4.61
• TPSA: 110.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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 4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (CID 167319044) is 4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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 4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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 4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile is C[C@@]12CCC[C@@](C)(N1)[C@@H](F)[C@@H](N(c1ncc(-c3ccc(-c4csc(C#N)n4)cc3O)nn1)C1CC1)C2.

What is the InChIKey of 4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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 FEYMXJCTHRZKAA-IDCRYQTOSA-N. The full InChI is InChI=1S/C26H28FN7OS/c1-25-8-3-9-26(2,33-25)23(27)20(11-25)34(16-5-6-16)24-29-13-18(31-32-24)17-7-4-15(10-21(17)35)19-14-36-22(12-28)30-19/h4,7,10,13-14,16,20,23,33,35H,3,5-6,8-9,11H2,1-2H3/t20-,23-,25-,26+/m0/s1.

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

4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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 505.62 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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 167319044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).