5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol

C20H20F2N4O3 — CID 170173042

IUPAC5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESCC1(C)C[C@H](Nc2nnc(-c3ccc(OC(F)F)cc3O)c3ccncc23)CO1
InChIInChI=1S/C20H20F2N4O3/c1-20(2)8-11(10-28-20)24-18-15-9-23-6-5-13(15)17(25-26-18)14-4-3-12(7-16(14)27)29-19(21)22/h3-7,9,11,19,27H,8,10H2,1-2H3,(H,24,26)/t11-/m0/s1
InChIKeySSOWKPUQOBOZHR-NSHDSACASA-N
MW402.40 g/mol
LogP3.98
Rot. Bonds5

About 5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol

5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol (PubChem CID 170173042) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Name5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
PubChem CID170173042
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESCC1(C)C[C@H](Nc2nnc(-c3ccc(OC(F)F)cc3O)c3ccncc23)CO1
InChIInChI=1S/C20H20F2N4O3/c1-20(2)8-11(10-28-20)24-18-15-9-23-6-5-13(15)17(25-26-18)14-4-3-12(7-16(14)27)29-19(21)22/h3-7,9,11,19,27H,8,10H2,1-2H3,(H,24,26)/t11-/m0/s1
InChIKeySSOWKPUQOBOZHR-NSHDSACASA-N
XLogP3.98
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of 5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol (CID 170173042) is 5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for 5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for 5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol is CC1(C)C[C@H](Nc2nnc(-c3ccc(OC(F)F)cc3O)c3ccncc23)CO1.
What is the InChIKey of 5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is SSOWKPUQOBOZHR-NSHDSACASA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-20(2)8-11(10-28-20)24-18-15-9-23-6-5-13(15)17(25-26-18)14-4-3-12(7-16(14)27)29-19(21)22/h3-7,9,11,19,27H,8,10H2,1-2H3,(H,24,26)/t11-/m0/s1.
What are the key properties of 5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 402.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 170173042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).