(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol

C25H28FN5O2 — CID 137352383

IUPAC(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol
SMILESCCOc1ccc(-n2nc3c(N(C)CC[C@@H](O)c4ccccc4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C25H28FN5O2/c1-5-33-19-11-12-21(20(26)15-19)31-17(3)23-16(2)27-28-25(24(23)29-31)30(4)14-13-22(32)18-9-7-6-8-10-18/h6-12,15,22,32H,5,13-14H2,1-4H3/t22-/m1/s1
InChIKeyVOWDGNYJTKBCDQ-JOCHJYFZSA-N
MW449.53 g/mol
LogP4.53
Rot. Bonds8

About (1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol

(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol (PubChem CID 137352383) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is (1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol
PubChem CID137352383
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol
SMILESCCOc1ccc(-n2nc3c(N(C)CC[C@@H](O)c4ccccc4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C25H28FN5O2/c1-5-33-19-11-12-21(20(26)15-19)31-17(3)23-16(2)27-28-25(24(23)29-31)30(4)14-13-22(32)18-9-7-6-8-10-18/h6-12,15,22,32H,5,13-14H2,1-4H3/t22-/m1/s1
InChIKeyVOWDGNYJTKBCDQ-JOCHJYFZSA-N
XLogP4.53
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol?
The IUPAC name of (1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol (CID 137352383) is (1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol.
What is the SMILES notation for (1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol?
The canonical SMILES for (1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol is CCOc1ccc(-n2nc3c(N(C)CC[C@@H](O)c4ccccc4)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of (1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol?
The InChIKey is VOWDGNYJTKBCDQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-5-33-19-11-12-21(20(26)15-19)31-17(3)23-16(2)27-28-25(24(23)29-31)30(4)14-13-22(32)18-9-7-6-8-10-18/h6-12,15,22,32H,5,13-14H2,1-4H3/t22-/m1/s1.
What are the key properties of (1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol?
(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol has a molecular weight of 449.53 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]-1-phenylpropan-1-ol is sourced from PubChem (CID 137352383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).