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

C22H22F2N6O — CID 162777784

IUPAC2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
SMILESC=C(c1ncc(-c2ccc(-n3cc(F)cn3)cc2O)nn1)[C@H]1C[C@]2(C)CC[C@@H](N2)[C@H]1F
InChIInChI=1S/C22H22F2N6O/c1-12(16-8-22(2)6-5-17(27-22)20(16)24)21-25-10-18(28-29-21)15-4-3-14(7-19(15)31)30-11-13(23)9-26-30/h3-4,7,9-11,16-17,20,27,31H,1,5-6,8H2,2H3/t16-,17-,20+,22+/m1/s1
InChIKeyNTALGOVFSWRWJT-ODHOGUPTSA-N
MW424.46 g/mol
LogP3.45
Rot. Bonds4

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

2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol (PubChem CID 162777784) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
PubChem CID162777784
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC Name2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
SMILESC=C(c1ncc(-c2ccc(-n3cc(F)cn3)cc2O)nn1)[C@H]1C[C@]2(C)CC[C@@H](N2)[C@H]1F
InChIInChI=1S/C22H22F2N6O/c1-12(16-8-22(2)6-5-17(27-22)20(16)24)21-25-10-18(28-29-21)15-4-3-14(7-19(15)31)30-11-13(23)9-26-30/h3-4,7,9-11,16-17,20,27,31H,1,5-6,8H2,2H3/t16-,17-,20+,22+/m1/s1
InChIKeyNTALGOVFSWRWJT-ODHOGUPTSA-N
XLogP3.45
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The IUPAC name of 2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol (CID 162777784) is 2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol.
What is the SMILES notation for 2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The canonical SMILES for 2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol is C=C(c1ncc(-c2ccc(-n3cc(F)cn3)cc2O)nn1)[C@H]1C[C@]2(C)CC[C@@H](N2)[C@H]1F.
What is the InChIKey of 2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The InChIKey is NTALGOVFSWRWJT-ODHOGUPTSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-12(16-8-22(2)6-5-17(27-22)20(16)24)21-25-10-18(28-29-21)15-4-3-14(7-19(15)31)30-11-13(23)9-26-30/h3-4,7,9-11,16-17,20,27,31H,1,5-6,8H2,2H3/t16-,17-,20+,22+/m1/s1.
What are the key properties of 2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol?
2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol has a molecular weight of 424.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol is sourced from PubChem (CID 162777784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).