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

C21H22F3N5O2 — CID 171852750

IUPAC2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESOCCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cnccc23)C1
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)13-3-4-16(18(31)10-13)19-17-11-25-6-5-15(17)20(28-27-19)26-14-2-1-7-29(12-14)8-9-30/h3-6,10-11,14,30-31H,1-2,7-9,12H2,(H,26,28)/t14-/m1/s1
InChIKeyFNJGUCVMDVZQET-CQSZACIVSA-N
MW433.43 g/mol
LogP3.28
Rot. Bonds5

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

2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (PubChem CID 171852750) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
PubChem CID171852750
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESOCCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cnccc23)C1
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)13-3-4-16(18(31)10-13)19-17-11-25-6-5-15(17)20(28-27-19)26-14-2-1-7-29(12-14)8-9-30/h3-6,10-11,14,30-31H,1-2,7-9,12H2,(H,26,28)/t14-/m1/s1
InChIKeyFNJGUCVMDVZQET-CQSZACIVSA-N
XLogP3.28
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852412
2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137594
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 171852585
3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 171852590
2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852271
2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852478
4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-1-amine
CID 171852287
N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid
CID 175849958
formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide
CID 175599365
(1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol
CID 174307424

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (CID 171852750) is 2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is OCCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cnccc23)C1.
What is the InChIKey of 2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The InChIKey is FNJGUCVMDVZQET-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c22-21(23,24)13-3-4-16(18(31)10-13)19-17-11-25-6-5-15(17)20(28-27-19)26-14-2-1-7-29(12-14)8-9-30/h3-6,10-11,14,30-31H,1-2,7-9,12H2,(H,26,28)/t14-/m1/s1.
What are the key properties of 2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol has a molecular weight of 433.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171852750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).