2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol

C26H28FN5O2 — CID 162772430

IUPAC2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCOc1cc(-c2ccc(-c3ccc(N(C)[C@@H]4C[C@@]5(C)C=C[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)ccn1
InChIInChI=1S/C26H28FN5O2/c1-25-10-11-26(2,31-25)24(27)20(15-25)32(3)22-8-7-19(29-30-22)18-6-5-16(13-21(18)33)17-9-12-28-23(14-17)34-4/h5-14,20,24,31,33H,15H2,1-4H3/t20-,24-,25-,26+/m1/s1
InChIKeyRKBFOLWIQOUQJX-FSAHKVHBSA-N
MW461.54 g/mol
LogP4.14
Rot. Bonds5

About 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol

2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (PubChem CID 162772430) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
PubChem CID162772430
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCOc1cc(-c2ccc(-c3ccc(N(C)[C@@H]4C[C@@]5(C)C=C[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)ccn1
InChIInChI=1S/C26H28FN5O2/c1-25-10-11-26(2,31-25)24(27)20(15-25)32(3)22-8-7-19(29-30-22)18-6-5-16(13-21(18)33)17-9-12-28-23(14-17)34-4/h5-14,20,24,31,33H,15H2,1-4H3/t20-,24-,25-,26+/m1/s1
InChIKeyRKBFOLWIQOUQJX-FSAHKVHBSA-N
XLogP4.14
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The IUPAC name of 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 162772430) is 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.
What is the SMILES notation for 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The canonical SMILES for 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is COc1cc(-c2ccc(-c3ccc(N(C)[C@@H]4C[C@@]5(C)C=C[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)ccn1.
What is the InChIKey of 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The InChIKey is RKBFOLWIQOUQJX-FSAHKVHBSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-25-10-11-26(2,31-25)24(27)20(15-25)32(3)22-8-7-19(29-30-22)18-6-5-16(13-21(18)33)17-9-12-28-23(14-17)34-4/h5-14,20,24,31,33H,15H2,1-4H3/t20-,24-,25-,26+/m1/s1.
What are the key properties of 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol has a molecular weight of 461.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 162772430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).