5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol

C18H17F3N4O — CID 171545243

IUPAC5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCNC3)cc2C(F)(F)F)c(O)c1
InChIInChI=1S/C18H17F3N4O/c1-2-11-5-6-13(15(26)8-11)17-14(18(19,20)21)9-16(24-25-17)23-12-4-3-7-22-10-12/h1,5-6,8-9,12,22,26H,3-4,7,10H2,(H,23,24)/t12-/m1/s1
InChIKeyYCMOPNAFAKEDPX-GFCCVEGCSA-N
MW362.36 g/mol
LogP3.01
Rot. Bonds3

About 5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol

5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol (PubChem CID 171545243) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
PubChem CID171545243
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCNC3)cc2C(F)(F)F)c(O)c1
InChIInChI=1S/C18H17F3N4O/c1-2-11-5-6-13(15(26)8-11)17-14(18(19,20)21)9-16(24-25-17)23-12-4-3-7-22-10-12/h1,5-6,8-9,12,22,26H,3-4,7,10H2,(H,23,24)/t12-/m1/s1
InChIKeyYCMOPNAFAKEDPX-GFCCVEGCSA-N
XLogP3.01
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
The IUPAC name of 5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol (CID 171545243) is 5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol.
What is the SMILES notation for 5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
The canonical SMILES for 5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol is C#Cc1ccc(-c2nnc(N[C@@H]3CCCNC3)cc2C(F)(F)F)c(O)c1.
What is the InChIKey of 5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
The InChIKey is YCMOPNAFAKEDPX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-2-11-5-6-13(15(26)8-11)17-14(18(19,20)21)9-16(24-25-17)23-12-4-3-7-22-10-12/h1,5-6,8-9,12,22,26H,3-4,7,10H2,(H,23,24)/t12-/m1/s1.
What are the key properties of 5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol has a molecular weight of 362.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol is sourced from PubChem (CID 171545243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).