2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol

C17H20F2N4O — CID 159155651

IUPAC2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-c2ccc(NC[C@H]3CC(F)(F)CN3)nn2)c(O)c1
InChIInChI=1S/C17H20F2N4O/c1-10-5-11(2)16(14(24)6-10)13-3-4-15(23-22-13)20-8-12-7-17(18,19)9-21-12/h3-6,12,21,24H,7-9H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyKJVYIIXICURSCC-GFCCVEGCSA-N
MW334.37 g/mol
LogP2.88
Rot. Bonds4

About 2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol

2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol (PubChem CID 159155651) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol
PubChem CID159155651
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-c2ccc(NC[C@H]3CC(F)(F)CN3)nn2)c(O)c1
InChIInChI=1S/C17H20F2N4O/c1-10-5-11(2)16(14(24)6-10)13-3-4-15(23-22-13)20-8-12-7-17(18,19)9-21-12/h3-6,12,21,24H,7-9H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyKJVYIIXICURSCC-GFCCVEGCSA-N
XLogP2.88
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol?
The IUPAC name of 2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol (CID 159155651) is 2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol.
What is the SMILES notation for 2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol?
The canonical SMILES for 2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol is Cc1cc(C)c(-c2ccc(NC[C@H]3CC(F)(F)CN3)nn2)c(O)c1.
What is the InChIKey of 2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol?
The InChIKey is KJVYIIXICURSCC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-10-5-11(2)16(14(24)6-10)13-3-4-15(23-22-13)20-8-12-7-17(18,19)9-21-12/h3-6,12,21,24H,7-9H2,1-2H3,(H,20,23)/t12-/m1/s1.
What are the key properties of 2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol?
2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol has a molecular weight of 334.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol is sourced from PubChem (CID 159155651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).