4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol

C26H20F4N6O2 — CID 136506172

IUPAC4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(O)c(N(c4ccncc4)C(F)F)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C26H20F4N6O2/c1-2-38-16-11-19(27)18(20(28)12-16)14-35-21-6-4-3-5-17(21)23(34-35)24-32-13-22(37)25(33-24)36(26(29)30)15-7-9-31-10-8-15/h3-13,26,37H,2,14H2,1H3
InChIKeyXUFAATLGNPDZGI-UHFFFAOYSA-N
MW524.48 g/mol
LogP5.68
Rot. Bonds8

About 4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol

4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol (PubChem CID 136506172) has the molecular formula C26H20F4N6O2 and a molecular weight of 524.48 g/mol. Its IUPAC name is 4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol.

Molecular Properties

Compound Name4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol
PubChem CID136506172
Molecular FormulaC26H20F4N6O2
Molecular Weight524.48 g/mol
Exact Mass524.16
IUPAC Name4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(O)c(N(c4ccncc4)C(F)F)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C26H20F4N6O2/c1-2-38-16-11-19(27)18(20(28)12-16)14-35-21-6-4-3-5-17(21)23(34-35)24-32-13-22(37)25(33-24)36(26(29)30)15-7-9-31-10-8-15/h3-13,26,37H,2,14H2,1H3
InChIKeyXUFAATLGNPDZGI-UHFFFAOYSA-N
XLogP5.68
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Amg-208
CID 24864821
2-(3,5-difluoro-4-((3-(5-methoxy-4-((3-methoxypyridin-4-yl)amino)pyrimidin-2-yl)-1H-indazol-1-yl)methyl)phenoxy)ethan-1-ol
CID 118958833
4-[6-[4-(1-Methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 50997747
Methyl substituted pyrazole, 27
CID 23648674
1-Methyl-2-[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxymethyl]-1H-benzoimidazole
CID 23648644
Methyl substituted pyrazole, 28
CID 23648676
Triazolopyridazine, 10f
CID 24824705
Triazolopyridazine, 10a
CID 24864822
4-((6-(3-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy)-7-methoxyquinoline
CID 24864823
Triazolopyridazine, 10c
CID 24864824
Triazolopyridazine, 10d
CID 24864825
Triazolopyridazine, 10e
CID 24864993

Frequently Asked Questions

What is the IUPAC name of 4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol?
The IUPAC name of 4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol (CID 136506172) is 4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol.
What is the SMILES notation for 4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol?
The canonical SMILES for 4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol is CCOc1cc(F)c(Cn2nc(-c3ncc(O)c(N(c4ccncc4)C(F)F)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol?
The InChIKey is XUFAATLGNPDZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N6O2/c1-2-38-16-11-19(27)18(20(28)12-16)14-35-21-6-4-3-5-17(21)23(34-35)24-32-13-22(37)25(33-24)36(26(29)30)15-7-9-31-10-8-15/h3-13,26,37H,2,14H2,1H3.
What are the key properties of 4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol?
4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol has a molecular weight of 524.48 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoromethyl(pyridin-4-yl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-ol is sourced from PubChem (CID 136506172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).