2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol

C21H25F3N4O3 — CID 175432857

IUPAC2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESOCCN(c1nnc(-c2ccc(C(F)(F)F)cc2O)c2c1CCOC2)[C@@H]1CCCNC1
InChIInChI=1S/C21H25F3N4O3/c22-21(23,24)13-3-4-16(18(30)10-13)19-17-12-31-9-5-15(17)20(27-26-19)28(7-8-29)14-2-1-6-25-11-14/h3-4,10,14,25,29-30H,1-2,5-9,11-12H2/t14-/m1/s1
InChIKeyXRMCOSFHFSKASA-CQSZACIVSA-N
MW438.45 g/mol
LogP2.49
Rot. Bonds5

About 2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol

2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (PubChem CID 175432857) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
PubChem CID175432857
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESOCCN(c1nnc(-c2ccc(C(F)(F)F)cc2O)c2c1CCOC2)[C@@H]1CCCNC1
InChIInChI=1S/C21H25F3N4O3/c22-21(23,24)13-3-4-16(18(30)10-13)19-17-12-31-9-5-15(17)20(27-26-19)28(7-8-29)14-2-1-6-25-11-14/h3-4,10,14,25,29-30H,1-2,5-9,11-12H2/t14-/m1/s1
InChIKeyXRMCOSFHFSKASA-CQSZACIVSA-N
XLogP2.49
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol with MolForge

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Related Compounds

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-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852420
2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837872
2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852464
2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137563
6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid
CID 178140838
2-[4-[(2-hydroxycyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259223
2-(4-amino-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl)-5-(trifluoromethyl)phenol
CID 167138135
N-[2-fluoro-4-(trifluoromethyl)phenyl]-N-propylpiperidin-3-amine
CID 107303774
2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852513
2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 171838036
2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763578

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (CID 175432857) is 2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is OCCN(c1nnc(-c2ccc(C(F)(F)F)cc2O)c2c1CCOC2)[C@@H]1CCCNC1.
What is the InChIKey of 2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The InChIKey is XRMCOSFHFSKASA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c22-21(23,24)13-3-4-16(18(30)10-13)19-17-12-31-9-5-15(17)20(27-26-19)28(7-8-29)14-2-1-6-25-11-14/h3-4,10,14,25,29-30H,1-2,5-9,11-12H2/t14-/m1/s1.
What are the key properties of 2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol has a molecular weight of 438.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-hydroxyethyl-[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 175432857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).