2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

C22H24FN7O — CID 167319326

About 2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 167319326) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

• Compound Name: 2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
• PubChem CID: 167319326
• Molecular Formula: C22H24FN7O
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.20
• IUPAC Name: 2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
• SMILES: Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N(C2CC2)[C@@H]2C[C@@H]3C[C@@H](F)[C@@H](C2)N3)nn1
• InChI: InChI=1S/C22H24FN7O/c23-18-7-14-6-16(8-19(18)27-14)30(15-2-3-15)22-24-11-20(28-29-22)17-4-1-12(5-21(17)31)13-9-25-26-10-13/h1,4-5,9-11,14-16,18-19,27,31H,2-3,6-8H2,(H,25,26)/t14-,16-,18-,19-/m1/s1
• InChIKey: YDPZXIAUVPREFE-YCEFEEMOSA-N
• XLogP: 2.83
• TPSA: 102.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 167319326) is 2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

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

The canonical SMILES for 2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N(C2CC2)[C@@H]2C[C@@H]3C[C@@H](F)[C@@H](C2)N3)nn1.

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

The InChIKey is YDPZXIAUVPREFE-YCEFEEMOSA-N. The full InChI is InChI=1S/C22H24FN7O/c23-18-7-14-6-16(8-19(18)27-14)30(15-2-3-15)22-24-11-20(28-29-22)17-4-1-12(5-21(17)31)13-9-25-26-10-13/h1,4-5,9-11,14-16,18-19,27,31H,2-3,6-8H2,(H,25,26)/t14-,16-,18-,19-/m1/s1.

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

2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 421.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 167319326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).