3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol

C21H24FN5O2 — CID 171852590

IUPAC3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
SMILESCc1cc(O)c(-c2nnc(N[C@@H]3CCCN(CCO)C3)c3cnccc23)c(F)c1
InChIInChI=1S/C21H24FN5O2/c1-13-9-17(22)19(18(29)10-13)20-15-4-5-23-11-16(15)21(26-25-20)24-14-3-2-6-27(12-14)7-8-28/h4-5,9-11,14,28-29H,2-3,6-8,12H2,1H3,(H,24,26)/t14-/m1/s1
InChIKeyFXVJRRDGYRFTEQ-CQSZACIVSA-N
MW397.45 g/mol
LogP2.71
Rot. Bonds5

About 3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol

3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol (PubChem CID 171852590) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol.

Molecular Properties

Compound Name3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
PubChem CID171852590
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
SMILESCc1cc(O)c(-c2nnc(N[C@@H]3CCCN(CCO)C3)c3cnccc23)c(F)c1
InChIInChI=1S/C21H24FN5O2/c1-13-9-17(22)19(18(29)10-13)20-15-4-5-23-11-16(15)21(26-25-20)24-14-3-2-6-27(12-14)7-8-28/h4-5,9-11,14,28-29H,2-3,6-8,12H2,1H3,(H,24,26)/t14-/m1/s1
InChIKeyFXVJRRDGYRFTEQ-CQSZACIVSA-N
XLogP2.71
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol 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

5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 171852585
2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 171852750
2-[4-[(5,5-dimethyloxolan-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-3-fluoro-5-methylphenol
CID 174238230
N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-1-(4-methoxyphenyl)pyrido[3,4-d]pyridazin-4-amine
CID 169230521
2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852412
1-(2,4-dimethylphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171852703
N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852574
1-chloro-N-[(3R)-1-ethylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171830814
1-(3-fluoro-4-methoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 169230290
5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 168973541
2-[4-[[1-(2-fluoroethyl)piperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 170165639
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol?
The IUPAC name of 3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol (CID 171852590) is 3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol.
What is the SMILES notation for 3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol?
The canonical SMILES for 3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol is Cc1cc(O)c(-c2nnc(N[C@@H]3CCCN(CCO)C3)c3cnccc23)c(F)c1.
What is the InChIKey of 3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol?
The InChIKey is FXVJRRDGYRFTEQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-13-9-17(22)19(18(29)10-13)20-15-4-5-23-11-16(15)21(26-25-20)24-14-3-2-6-27(12-14)7-8-28/h4-5,9-11,14,28-29H,2-3,6-8,12H2,1H3,(H,24,26)/t14-/m1/s1.
What are the key properties of 3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol?
3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol has a molecular weight of 397.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol is sourced from PubChem (CID 171852590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).