2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol

C21H21F2N7O — CID 162777857

IUPAC2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
SMILESCN(c1ncc(-c2ccc(-n3cc(F)cn3)cc2O)nn1)[C@H]1C[C@@H]2C=C[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C21H21F2N7O/c1-21-6-5-13(26-21)7-17(19(21)23)29(2)20-24-10-16(27-28-20)15-4-3-14(8-18(15)31)30-11-12(22)9-25-30/h3-6,8-11,13,17,19,26,31H,7H2,1-2H3/t13-,17-,19-,21+/m0/s1
InChIKeyGUGUBFWKSBDPLI-ANFFJROASA-N
MW425.44 g/mol
LogP2.40
Rot. Bonds4

About 2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol

2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol (PubChem CID 162777857) has the molecular formula C21H21F2N7O and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
PubChem CID162777857
Molecular FormulaC21H21F2N7O
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Name2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
SMILESCN(c1ncc(-c2ccc(-n3cc(F)cn3)cc2O)nn1)[C@H]1C[C@@H]2C=C[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C21H21F2N7O/c1-21-6-5-13(26-21)7-17(19(21)23)29(2)20-24-10-16(27-28-20)15-4-3-14(8-18(15)31)30-11-12(22)9-25-30/h3-6,8-11,13,17,19,26,31H,7H2,1-2H3/t13-,17-,19-,21+/m0/s1
InChIKeyGUGUBFWKSBDPLI-ANFFJROASA-N
XLogP2.40
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The IUPAC name of 2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol (CID 162777857) is 2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol.
What is the SMILES notation for 2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The canonical SMILES for 2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol is CN(c1ncc(-c2ccc(-n3cc(F)cn3)cc2O)nn1)[C@H]1C[C@@H]2C=C[C@@](C)(N2)[C@H]1F.
What is the InChIKey of 2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The InChIKey is GUGUBFWKSBDPLI-ANFFJROASA-N. The full InChI is InChI=1S/C21H21F2N7O/c1-21-6-5-13(26-21)7-17(19(21)23)29(2)20-24-10-16(27-28-20)15-4-3-14(8-18(15)31)30-11-12(22)9-25-30/h3-6,8-11,13,17,19,26,31H,7H2,1-2H3/t13-,17-,19-,21+/m0/s1.
What are the key properties of 2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol?
2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol has a molecular weight of 425.44 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol is sourced from PubChem (CID 162777857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).