2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol

C26H31F2N5O — CID 167054294

IUPAC2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
SMILESC[C@]12CCC[C@](C)(CC(N(CCF)c3ccc(-c4c(O)cc(-c5cn[nH]c5)cc4F)nn3)C1)C2
InChIInChI=1S/C26H31F2N5O/c1-25-6-3-7-26(2,16-25)13-19(12-25)33(9-8-27)23-5-4-21(31-32-23)24-20(28)10-17(11-22(24)34)18-14-29-30-15-18/h4-5,10-11,14-15,19,34H,3,6-9,12-13,16H2,1-2H3,(H,29,30)/t19?,25-,26+
InChIKeyNZDZGEBWTNCVMH-ZOYAKFGNSA-N
MW467.56 g/mol
LogP5.90
Rot. Bonds6

About 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol

2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol (PubChem CID 167054294) has the molecular formula C26H31F2N5O and a molecular weight of 467.56 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
PubChem CID167054294
Molecular FormulaC26H31F2N5O
Molecular Weight467.56 g/mol
Exact Mass467.25
IUPAC Name2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
SMILESC[C@]12CCC[C@](C)(CC(N(CCF)c3ccc(-c4c(O)cc(-c5cn[nH]c5)cc4F)nn3)C1)C2
InChIInChI=1S/C26H31F2N5O/c1-25-6-3-7-26(2,16-25)13-19(12-25)33(9-8-27)23-5-4-21(31-32-23)24-20(28)10-17(11-22(24)34)18-14-29-30-15-18/h4-5,10-11,14-15,19,34H,3,6-9,12-13,16H2,1-2H3,(H,29,30)/t19?,25-,26+
InChIKeyNZDZGEBWTNCVMH-ZOYAKFGNSA-N
XLogP5.90
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 154988088
2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154988105
2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
CID 154987905
3-fluoro-5-(1H-pyrazol-4-yl)-2-[6-[2-(2,2,6,6-tetramethylpiperidin-4-yl)ethyl]pyridazin-3-yl]phenol
CID 170262950
5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol
CID 137464849
2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155091784
2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 154598746
2-[6-[2-fluoroethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
CID 175017093
2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154598908
2-[6-[2-fluoroethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-5-(5-methyl-1,3-oxazol-2-yl)phenol
CID 137464869
3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 136611482
3-amino-1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one
CID 175538376

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(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-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol (CID 167054294) is 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(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-3-bicyclo[3.3.1]nonanyl]-(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-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol is C[C@]12CCC[C@](C)(CC(N(CCF)c3ccc(-c4c(O)cc(-c5cn[nH]c5)cc4F)nn3)C1)C2.
What is the InChIKey of 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is NZDZGEBWTNCVMH-ZOYAKFGNSA-N. The full InChI is InChI=1S/C26H31F2N5O/c1-25-6-3-7-26(2,16-25)13-19(12-25)33(9-8-27)23-5-4-21(31-32-23)24-20(28)10-17(11-22(24)34)18-14-29-30-15-18/h4-5,10-11,14-15,19,34H,3,6-9,12-13,16H2,1-2H3,(H,29,30)/t19?,25-,26+.
What are the key properties of 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 467.56 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 167054294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).