3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole

C27H21F4N5O2 — CID 130417035

IUPAC3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC(F)F)c(Cc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H21F4N5O2/c1-2-37-17-12-20(28)19(21(29)13-17)15-36-23-6-4-3-5-18(23)25(35-36)26-33-14-24(38-27(30)31)22(34-26)11-16-7-9-32-10-8-16/h3-10,12-14,27H,2,11,15H2,1H3
InChIKeyVDGLGFBTFDLQJV-UHFFFAOYSA-N
MW523.49 g/mol
LogP5.81
Rot. Bonds9

About 3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole

3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole (PubChem CID 130417035) has the molecular formula C27H21F4N5O2 and a molecular weight of 523.49 g/mol. Its IUPAC name is 3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole.

Molecular Properties

Compound Name3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole
PubChem CID130417035
Molecular FormulaC27H21F4N5O2
Molecular Weight523.49 g/mol
Exact Mass523.16
IUPAC Name3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC(F)F)c(Cc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H21F4N5O2/c1-2-37-17-12-20(28)19(21(29)13-17)15-36-23-6-4-3-5-18(23)25(35-36)26-33-14-24(38-27(30)31)22(34-26)11-16-7-9-32-10-8-16/h3-10,12-14,27H,2,11,15H2,1H3
InChIKeyVDGLGFBTFDLQJV-UHFFFAOYSA-N
XLogP5.81
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
6-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-7-[2-(4,4-difluorocyclohexyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023791
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
Pyrazole, 16
CID 11567059
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole?
The IUPAC name of 3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole (CID 130417035) is 3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole.
What is the SMILES notation for 3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole?
The canonical SMILES for 3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole is CCOc1cc(F)c(Cn2nc(-c3ncc(OC(F)F)c(Cc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole?
The InChIKey is VDGLGFBTFDLQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O2/c1-2-37-17-12-20(28)19(21(29)13-17)15-36-23-6-4-3-5-18(23)25(35-36)26-33-14-24(38-27(30)31)22(34-26)11-16-7-9-32-10-8-16/h3-10,12-14,27H,2,11,15H2,1H3.
What are the key properties of 3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole?
3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole has a molecular weight of 523.49 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethoxy)-4-(pyridin-4-ylmethyl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole is sourced from PubChem (CID 130417035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).