2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol

C26H27F2N5OS — CID 167301945

About 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol

2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol (PubChem CID 167301945) has the molecular formula C26H27F2N5OS and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
• PubChem CID: 167301945
• Molecular Formula: C26H27F2N5OS
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.19
• IUPAC Name: 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
• SMILES: CSc1cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@H]5CC[C@H](C5)[C@@H]4F)nn3)c(O)c2)c(F)cn1
• InChI: InChI=1S/C26H27F2N5OS/c1-35-24-11-19(20(27)12-29-24)15-4-7-18(22(34)10-15)26-30-13-23(31-32-26)33(17-5-6-17)21-9-14-2-3-16(8-14)25(21)28/h4,7,10-14,16-17,21,25,34H,2-3,5-6,8-9H2,1H3/t14-,16+,21+,25-/m0/s1
• InChIKey: ASQJLHAVRVRQFV-MBKUDQEPSA-N
• XLogP: 5.66
• TPSA: 75.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol?

The IUPAC name of 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol (CID 167301945) is 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol.

What is the SMILES notation for 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol?

The canonical SMILES for 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol is CSc1cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@H]5CC[C@H](C5)[C@@H]4F)nn3)c(O)c2)c(F)cn1.

What is the InChIKey of 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol?

The InChIKey is ASQJLHAVRVRQFV-MBKUDQEPSA-N. The full InChI is InChI=1S/C26H27F2N5OS/c1-35-24-11-19(20(27)12-29-24)15-4-7-18(22(34)10-15)26-30-13-23(31-32-26)33(17-5-6-17)21-9-14-2-3-16(8-14)25(21)28/h4,7,10-14,16-17,21,25,34H,2-3,5-6,8-9H2,1H3/t14-,16+,21+,25-/m0/s1.

What are the key properties of 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol?

2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol has a molecular weight of 495.60 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol is sourced from PubChem (CID 167301945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).