5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol

C16H17ClF3N3O2 — CID 155305649

IUPAC5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
SMILESCC[C@@H](CCO)Nc1cc(C(F)(F)F)c(-c2ccc(Cl)cc2O)nn1
InChIInChI=1S/C16H17ClF3N3O2/c1-2-10(5-6-24)21-14-8-12(16(18,19)20)15(23-22-14)11-4-3-9(17)7-13(11)25/h3-4,7-8,10,24-25H,2,5-6H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyWAWGAPYJIPEJPX-JTQLQIEISA-N
MW375.78 g/mol
LogP4.09
Rot. Bonds6

About 5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol

5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol (PubChem CID 155305649) has the molecular formula C16H17ClF3N3O2 and a molecular weight of 375.78 g/mol. Its IUPAC name is 5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
PubChem CID155305649
Molecular FormulaC16H17ClF3N3O2
Molecular Weight375.78 g/mol
Exact Mass375.10
IUPAC Name5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
SMILESCC[C@@H](CCO)Nc1cc(C(F)(F)F)c(-c2ccc(Cl)cc2O)nn1
InChIInChI=1S/C16H17ClF3N3O2/c1-2-10(5-6-24)21-14-8-12(16(18,19)20)15(23-22-14)11-4-3-9(17)7-13(11)25/h3-4,7-8,10,24-25H,2,5-6H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyWAWGAPYJIPEJPX-JTQLQIEISA-N
XLogP4.09
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
The IUPAC name of 5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol (CID 155305649) is 5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol.
What is the SMILES notation for 5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
The canonical SMILES for 5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol is CC[C@@H](CCO)Nc1cc(C(F)(F)F)c(-c2ccc(Cl)cc2O)nn1.
What is the InChIKey of 5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
The InChIKey is WAWGAPYJIPEJPX-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClF3N3O2/c1-2-10(5-6-24)21-14-8-12(16(18,19)20)15(23-22-14)11-4-3-9(17)7-13(11)25/h3-4,7-8,10,24-25H,2,5-6H2,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of 5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol has a molecular weight of 375.78 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[6-[[(3S)-1-hydroxypentan-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol is sourced from PubChem (CID 155305649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).