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

C21H19F6N5O — CID 171852412

IUPAC2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(CC(F)(F)F)C2)c2cnccc12
InChIInChI=1S/C21H19F6N5O/c22-20(23,24)11-32-7-1-2-13(10-32)29-19-16-9-28-6-5-14(16)18(30-31-19)15-4-3-12(8-17(15)33)21(25,26)27/h3-6,8-9,13,33H,1-2,7,10-11H2,(H,29,31)/t13-/m1/s1
InChIKeyPPSOIJWBSYEQMC-CYBMUJFWSA-N
MW471.41 g/mol
LogP4.85
Rot. Bonds4

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

2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 171852412) has the molecular formula C21H19F6N5O and a molecular weight of 471.41 g/mol. Its IUPAC name is 2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID171852412
Molecular FormulaC21H19F6N5O
Molecular Weight471.41 g/mol
Exact Mass471.15
IUPAC Name2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(CC(F)(F)F)C2)c2cnccc12
InChIInChI=1S/C21H19F6N5O/c22-20(23,24)11-32-7-1-2-13(10-32)29-19-16-9-28-6-5-14(16)18(30-31-19)15-4-3-12(8-17(15)33)21(25,26)27/h3-6,8-9,13,33H,1-2,7,10-11H2,(H,29,31)/t13-/m1/s1
InChIKeyPPSOIJWBSYEQMC-CYBMUJFWSA-N
XLogP4.85
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (CID 171852412) is 2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(CC(F)(F)F)C2)c2cnccc12.
What is the InChIKey of 2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is PPSOIJWBSYEQMC-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19F6N5O/c22-20(23,24)11-32-7-1-2-13(10-32)29-19-16-9-28-6-5-14(16)18(30-31-19)15-4-3-12(8-17(15)33)21(25,26)27/h3-6,8-9,13,33H,1-2,7,10-11H2,(H,29,31)/t13-/m1/s1.
What are the key properties of 2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 471.41 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171852412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).