4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol

C21H25F2N5O — CID 123946504

IUPAC4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol
SMILESCc1nnc2c(CC(O)CC(N)C3CCc4cc(F)c(F)cc43)nn(C)c2c1C
InChIInChI=1S/C21H25F2N5O/c1-10-11(2)25-26-20-19(27-28(3)21(10)20)8-13(29)7-18(24)14-5-4-12-6-16(22)17(23)9-15(12)14/h6,9,13-14,18,29H,4-5,7-8,24H2,1-3H3
InChIKeyMLRRXNOZMFLSFB-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.61
Rot. Bonds5

About 4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol

4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol (PubChem CID 123946504) has the molecular formula C21H25F2N5O and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol.

Molecular Properties

Compound Name4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol
PubChem CID123946504
Molecular FormulaC21H25F2N5O
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol
SMILESCc1nnc2c(CC(O)CC(N)C3CCc4cc(F)c(F)cc43)nn(C)c2c1C
InChIInChI=1S/C21H25F2N5O/c1-10-11(2)25-26-20-19(27-28(3)21(10)20)8-13(29)7-18(24)14-5-4-12-6-16(22)17(23)9-15(12)14/h6,9,13-14,18,29H,4-5,7-8,24H2,1-3H3
InChIKeyMLRRXNOZMFLSFB-UHFFFAOYSA-N
XLogP2.61
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol?
The IUPAC name of 4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol (CID 123946504) is 4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol.
What is the SMILES notation for 4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol?
The canonical SMILES for 4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol is Cc1nnc2c(CC(O)CC(N)C3CCc4cc(F)c(F)cc43)nn(C)c2c1C.
What is the InChIKey of 4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol?
The InChIKey is MLRRXNOZMFLSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O/c1-10-11(2)25-26-20-19(27-28(3)21(10)20)8-13(29)7-18(24)14-5-4-12-6-16(22)17(23)9-15(12)14/h6,9,13-14,18,29H,4-5,7-8,24H2,1-3H3.
What are the key properties of 4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol?
4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol has a molecular weight of 401.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,6,7-trimethylpyrazolo[4,5-c]pyridazin-3-yl)butan-2-ol is sourced from PubChem (CID 123946504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).