2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

C21H21F3N4O — CID 171104130

IUPAC2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESC[C@@H]1C[C@H](C)CN(c2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccncc23)C1
InChIInChI=1S/C21H21F3N4O/c1-12-7-13(2)11-28(10-12)20-17-9-25-6-5-15(17)19(26-27-20)16-4-3-14(8-18(16)29)21(22,23)24/h3-6,8-9,12-13,29H,7,10-11H2,1-2H3/t12-,13+
InChIKeySFCJIGIPRZOVPD-BETUJISGSA-N
MW402.42 g/mol
LogP4.90
Rot. Bonds2

About 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 171104130) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID171104130
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESC[C@@H]1C[C@H](C)CN(c2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccncc23)C1
InChIInChI=1S/C21H21F3N4O/c1-12-7-13(2)11-28(10-12)20-17-9-25-6-5-15(17)19(26-27-20)16-4-3-14(8-18(16)29)21(22,23)24/h3-6,8-9,12-13,29H,7,10-11H2,1-2H3/t12-,13+
InChIKeySFCJIGIPRZOVPD-BETUJISGSA-N
XLogP4.90
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (CID 171104130) is 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is C[C@@H]1C[C@H](C)CN(c2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccncc23)C1.
What is the InChIKey of 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is SFCJIGIPRZOVPD-BETUJISGSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-12-7-13(2)11-28(10-12)20-17-9-25-6-5-15(17)19(26-27-20)16-4-3-14(8-18(16)29)21(22,23)24/h3-6,8-9,12-13,29H,7,10-11H2,1-2H3/t12-,13+.
What are the key properties of 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 402.42 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171104130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).