2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol

C19H23F3N4O3 — CID 163200923

IUPAC2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol
SMILESCc1cc(OC(F)(F)F)cc(O)c1-c1ccc(NC[C@@H]2CCCCN2CO)nn1
InChIInChI=1S/C19H23F3N4O3/c1-12-8-14(29-19(20,21)22)9-16(28)18(12)15-5-6-17(25-24-15)23-10-13-4-2-3-7-26(13)11-27/h5-6,8-9,13,27-28H,2-4,7,10-11H2,1H3,(H,23,25)/t13-/m0/s1
InChIKeyBDTUAIWCUBWDHX-ZDUSSCGKSA-N
MW412.41 g/mol
LogP3.27
Rot. Bonds6

About 2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol

2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol (PubChem CID 163200923) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol
PubChem CID163200923
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol
SMILESCc1cc(OC(F)(F)F)cc(O)c1-c1ccc(NC[C@@H]2CCCCN2CO)nn1
InChIInChI=1S/C19H23F3N4O3/c1-12-8-14(29-19(20,21)22)9-16(28)18(12)15-5-6-17(25-24-15)23-10-13-4-2-3-7-26(13)11-27/h5-6,8-9,13,27-28H,2-4,7,10-11H2,1H3,(H,23,25)/t13-/m0/s1
InChIKeyBDTUAIWCUBWDHX-ZDUSSCGKSA-N
XLogP3.27
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol?
The IUPAC name of 2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol (CID 163200923) is 2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol is Cc1cc(OC(F)(F)F)cc(O)c1-c1ccc(NC[C@@H]2CCCCN2CO)nn1.
What is the InChIKey of 2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol?
The InChIKey is BDTUAIWCUBWDHX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-12-8-14(29-19(20,21)22)9-16(28)18(12)15-5-6-17(25-24-15)23-10-13-4-2-3-7-26(13)11-27/h5-6,8-9,13,27-28H,2-4,7,10-11H2,1H3,(H,23,25)/t13-/m0/s1.
What are the key properties of 2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol?
2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol has a molecular weight of 412.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(2S)-1-(hydroxymethyl)piperidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol is sourced from PubChem (CID 163200923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).