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

C48H52F2N10O4 — CID 157352589

IUPAC(1S)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol;(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol
SMILESCCOc1ccc(-n2nc3c(NCC[C@@H](O)c4ccccc4)nnc(C)c3c2C)c(F)c1.CCOc1ccc(-n2nc3c(NCC[C@H](O)c4ccccc4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/2C24H26FN5O2/c2*1-4-32-18-10-11-20(19(25)14-18)30-16(3)22-15(2)27-28-24(23(22)29-30)26-13-12-21(31)17-8-6-5-7-9-17/h2*5-11,14,21,31H,4,12-13H2,1-3H3,(H,26,28)/t2*21-/m10/s1
InChIKeyBHSCEHJCMKGVCF-FUAXNEBDSA-N
MW871.01 g/mol
LogP9.01
Rot. Bonds16

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

(1S)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol;(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol (PubChem CID 157352589) has the molecular formula C48H52F2N10O4 and a molecular weight of 871.01 g/mol. Its IUPAC name is (1S)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol;(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1S)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol;(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol
PubChem CID157352589
Molecular FormulaC48H52F2N10O4
Molecular Weight871.01 g/mol
Exact Mass870.41
IUPAC Name(1S)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol;(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol
SMILESCCOc1ccc(-n2nc3c(NCC[C@@H](O)c4ccccc4)nnc(C)c3c2C)c(F)c1.CCOc1ccc(-n2nc3c(NCC[C@H](O)c4ccccc4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/2C24H26FN5O2/c2*1-4-32-18-10-11-20(19(25)14-18)30-16(3)22-15(2)27-28-24(23(22)29-30)26-13-12-21(31)17-8-6-5-7-9-17/h2*5-11,14,21,31H,4,12-13H2,1-3H3,(H,26,28)/t2*21-/m10/s1
InChIKeyBHSCEHJCMKGVCF-FUAXNEBDSA-N
XLogP9.01
TPSA170.18 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.01
LogP ≤ 59.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (1S)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol;(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol;(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol?
The IUPAC name of (1S)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol;(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol (CID 157352589) is (1S)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol;(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol.
What is the SMILES notation for (1S)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol;(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol?
The canonical SMILES for (1S)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol;(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol is CCOc1ccc(-n2nc3c(NCC[C@@H](O)c4ccccc4)nnc(C)c3c2C)c(F)c1.CCOc1ccc(-n2nc3c(NCC[C@H](O)c4ccccc4)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of (1S)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol;(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol?
The InChIKey is BHSCEHJCMKGVCF-FUAXNEBDSA-N. The full InChI is InChI=1S/2C24H26FN5O2/c2*1-4-32-18-10-11-20(19(25)14-18)30-16(3)22-15(2)27-28-24(23(22)29-30)26-13-12-21(31)17-8-6-5-7-9-17/h2*5-11,14,21,31H,4,12-13H2,1-3H3,(H,26,28)/t2*21-/m10/s1.
What are the key properties of (1S)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol;(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol?
(1S)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol;(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol has a molecular weight of 871.01 g/mol, XLogP of 9.01, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol;(1R)-3-[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]amino]-1-phenylpropan-1-ol is sourced from PubChem (CID 157352589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).