2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol

C24H28F2N6O — CID 154598735

IUPAC2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
SMILESC[C@]12CC[C@](C)(CC(N(CCF)c3ccc(-c4c(O)cc(-c5cn[nH]c5)cc4F)nn3)C1)N2
InChIInChI=1S/C24H28F2N6O/c1-23-5-6-24(2,31-23)12-17(11-23)32(8-7-25)21-4-3-19(29-30-21)22-18(26)9-15(10-20(22)33)16-13-27-28-14-16/h3-4,9-10,13-14,17,31,33H,5-8,11-12H2,1-2H3,(H,27,28)/t17?,23-,24+
InChIKeyJOJRNQNNZBXYNB-XZMFGSITSA-N
MW454.53 g/mol
LogP4.22
Rot. Bonds6

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

2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol (PubChem CID 154598735) has the molecular formula C24H28F2N6O and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
PubChem CID154598735
Molecular FormulaC24H28F2N6O
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
SMILESC[C@]12CC[C@](C)(CC(N(CCF)c3ccc(-c4c(O)cc(-c5cn[nH]c5)cc4F)nn3)C1)N2
InChIInChI=1S/C24H28F2N6O/c1-23-5-6-24(2,31-23)12-17(11-23)32(8-7-25)21-4-3-19(29-30-21)22-18(26)9-15(10-20(22)33)16-13-27-28-14-16/h3-4,9-10,13-14,17,31,33H,5-8,11-12H2,1-2H3,(H,27,28)/t17?,23-,24+
InChIKeyJOJRNQNNZBXYNB-XZMFGSITSA-N
XLogP4.22
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol (CID 154598735) is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol is C[C@]12CC[C@](C)(CC(N(CCF)c3ccc(-c4c(O)cc(-c5cn[nH]c5)cc4F)nn3)C1)N2.
What is the InChIKey of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is JOJRNQNNZBXYNB-XZMFGSITSA-N. The full InChI is InChI=1S/C24H28F2N6O/c1-23-5-6-24(2,31-23)12-17(11-23)32(8-7-25)21-4-3-19(29-30-21)22-18(26)9-15(10-20(22)33)16-13-27-28-14-16/h3-4,9-10,13-14,17,31,33H,5-8,11-12H2,1-2H3,(H,27,28)/t17?,23-,24+.
What are the key properties of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 454.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 154598735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).