2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

C23H25F2N7O — CID 172862221

About 2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 172862221) has the molecular formula C23H25F2N7O and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
• PubChem CID: 172862221
• Molecular Formula: C23H25F2N7O
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.21
• IUPAC Name: 2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
• SMILES: Cn1cc(-c2ccc(-c3ncc(N(C4CC4)[C@H]4C[C@@H]5CC[C@@H](N5)C4(F)F)nn3)c(O)c2)cn1
• InChI: InChI=1S/C23H25F2N7O/c1-31-12-14(10-27-31)13-2-6-17(18(33)8-13)22-26-11-21(29-30-22)32(16-4-5-16)20-9-15-3-7-19(28-15)23(20,24)25/h2,6,8,10-12,15-16,19-20,28,33H,3-5,7,9H2,1H3/t15-,19+,20-/m0/s1
• InChIKey: ZMURTRPFEQVABC-BEVDRBHNSA-N
• XLogP: 3.14
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?

The IUPAC name of 2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 172862221) is 2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

What is the SMILES notation for 2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?

The canonical SMILES for 2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3ncc(N(C4CC4)[C@H]4C[C@@H]5CC[C@@H](N5)C4(F)F)nn3)c(O)c2)cn1.

What is the InChIKey of 2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?

The InChIKey is ZMURTRPFEQVABC-BEVDRBHNSA-N. The full InChI is InChI=1S/C23H25F2N7O/c1-31-12-14(10-27-31)13-2-6-17(18(33)8-13)22-26-11-21(29-30-22)32(16-4-5-16)20-9-15-3-7-19(28-15)23(20,24)25/h2,6,8,10-12,15-16,19-20,28,33H,3-5,7,9H2,1H3/t15-,19+,20-/m0/s1.

What are the key properties of 2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?

2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 453.50 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 172862221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).