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

C17H18ClF3N4O — CID 155284640

IUPAC5-chloro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
SMILESCN1CCC[C@H](Nc2cc(C(F)(F)F)c(-c3ccc(Cl)cc3O)nn2)C1
InChIInChI=1S/C17H18ClF3N4O/c1-25-6-2-3-11(9-25)22-15-8-13(17(19,20)21)16(24-23-15)12-5-4-10(18)7-14(12)26/h4-5,7-8,11,26H,2-3,6,9H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyPZFFPIFXQVEIPQ-NSHDSACASA-N
MW386.81 g/mol
LogP4.03
Rot. Bonds3

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

5-chloro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol (PubChem CID 155284640) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is 5-chloro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-chloro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
PubChem CID155284640
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC Name5-chloro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
SMILESCN1CCC[C@H](Nc2cc(C(F)(F)F)c(-c3ccc(Cl)cc3O)nn2)C1
InChIInChI=1S/C17H18ClF3N4O/c1-25-6-2-3-11(9-25)22-15-8-13(17(19,20)21)16(24-23-15)12-5-4-10(18)7-14(12)26/h4-5,7-8,11,26H,2-3,6,9H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyPZFFPIFXQVEIPQ-NSHDSACASA-N
XLogP4.03
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
The IUPAC name of 5-chloro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol (CID 155284640) is 5-chloro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol.
What is the SMILES notation for 5-chloro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
The canonical SMILES for 5-chloro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol is CN1CCC[C@H](Nc2cc(C(F)(F)F)c(-c3ccc(Cl)cc3O)nn2)C1.
What is the InChIKey of 5-chloro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
The InChIKey is PZFFPIFXQVEIPQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-25-6-2-3-11(9-25)22-15-8-13(17(19,20)21)16(24-23-15)12-5-4-10(18)7-14(12)26/h4-5,7-8,11,26H,2-3,6,9H2,1H3,(H,22,23)/t11-/m0/s1.
What are the key properties of 5-chloro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
5-chloro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol has a molecular weight of 386.81 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol is sourced from PubChem (CID 155284640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).