amino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol

C21H21F2N5O2 — CID 126549820

IUPACamino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol
SMILESNC(O)c1cccc(-c2ccc(NC3(c4ncccc4OC(F)F)CCC3)nn2)c1
InChIInChI=1S/C21H21F2N5O2/c22-20(23)30-16-6-2-11-25-18(16)21(9-3-10-21)26-17-8-7-15(27-28-17)13-4-1-5-14(12-13)19(24)29/h1-2,4-8,11-12,19-20,29H,3,9-10,24H2,(H,26,28)
InChIKeyWLPJVZUSYXTGIL-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.58
Rot. Bonds7

About amino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol

amino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol (PubChem CID 126549820) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is amino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol.

Molecular Properties

Compound Nameamino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol
PubChem CID126549820
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Nameamino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol
SMILESNC(O)c1cccc(-c2ccc(NC3(c4ncccc4OC(F)F)CCC3)nn2)c1
InChIInChI=1S/C21H21F2N5O2/c22-20(23)30-16-6-2-11-25-18(16)21(9-3-10-21)26-17-8-7-15(27-28-17)13-4-1-5-14(12-13)19(24)29/h1-2,4-8,11-12,19-20,29H,3,9-10,24H2,(H,26,28)
InChIKeyWLPJVZUSYXTGIL-UHFFFAOYSA-N
XLogP3.58
TPSA106.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol?
The IUPAC name of amino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol (CID 126549820) is amino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol.
What is the SMILES notation for amino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol?
The canonical SMILES for amino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol is NC(O)c1cccc(-c2ccc(NC3(c4ncccc4OC(F)F)CCC3)nn2)c1.
What is the InChIKey of amino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol?
The InChIKey is WLPJVZUSYXTGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c22-20(23)30-16-6-2-11-25-18(16)21(9-3-10-21)26-17-8-7-15(27-28-17)13-4-1-5-14(12-13)19(24)29/h1-2,4-8,11-12,19-20,29H,3,9-10,24H2,(H,26,28).
What are the key properties of amino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol?
amino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol has a molecular weight of 413.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[3-[6-[[1-[3-(difluoromethoxy)-2-pyridinyl]cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol is sourced from PubChem (CID 126549820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).