4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile

C27H21F2N7O2 — CID 89487388

IUPAC4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4C#N)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H21F2N7O2/c1-3-38-17-10-20(28)19(21(29)11-17)15-36-23-7-5-4-6-18(23)25(35-36)27-32-14-24(37-2)26(34-27)33-22-8-9-31-13-16(22)12-30/h4-11,13-14H,3,15H2,1-2H3,(H,31,32,33,34)
InChIKeyOQRNONCZLYNPGJ-UHFFFAOYSA-N
MW513.51 g/mol
LogP5.24
Rot. Bonds8

About 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile

4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile (PubChem CID 89487388) has the molecular formula C27H21F2N7O2 and a molecular weight of 513.51 g/mol. Its IUPAC name is 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile
PubChem CID89487388
Molecular FormulaC27H21F2N7O2
Molecular Weight513.51 g/mol
Exact Mass513.17
IUPAC Name4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4C#N)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H21F2N7O2/c1-3-38-17-10-20(28)19(21(29)11-17)15-36-23-7-5-4-6-18(23)25(35-36)27-32-14-24(37-2)26(34-27)33-22-8-9-31-13-16(22)12-30/h4-11,13-14H,3,15H2,1-2H3,(H,31,32,33,34)
InChIKeyOQRNONCZLYNPGJ-UHFFFAOYSA-N
XLogP5.24
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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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
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
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
4-(2-(4-(3-(Quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy)ethyl)morpholine
CID 50997748
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CID 50997749

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile (CID 89487388) is 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile is CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4C#N)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile?
The InChIKey is OQRNONCZLYNPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7O2/c1-3-38-17-10-20(28)19(21(29)11-17)15-36-23-7-5-4-6-18(23)25(35-36)27-32-14-24(37-2)26(34-27)33-22-8-9-31-13-16(22)12-30/h4-11,13-14H,3,15H2,1-2H3,(H,31,32,33,34).
What are the key properties of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile?
4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile has a molecular weight of 513.51 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 89487388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).