2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

C27H24F2N6O4 — CID 118958833

IUPAC2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
SMILESCOc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIInChI=1S/C27H24F2N6O4/c1-37-23-13-30-8-7-21(23)32-26-24(38-2)14-31-27(33-26)25-17-5-3-4-6-22(17)35(34-25)15-18-19(28)11-16(12-20(18)29)39-10-9-36/h3-8,11-14,36H,9-10,15H2,1-2H3,(H,30,31,32,33)
InChIKeyQVOGVAVHOLLLAZ-UHFFFAOYSA-N
MW534.52 g/mol
LogP4.35
Rot. Bonds10

About 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol (PubChem CID 118958833) has the molecular formula C27H24F2N6O4 and a molecular weight of 534.52 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
PubChem CID118958833
Molecular FormulaC27H24F2N6O4
Molecular Weight534.52 g/mol
Exact Mass534.18
IUPAC Name2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
SMILESCOc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIInChI=1S/C27H24F2N6O4/c1-37-23-13-30-8-7-21(23)32-26-24(38-2)14-31-27(33-26)25-17-5-3-4-6-22(17)35(34-25)15-18-19(28)11-16(12-20(18)29)39-10-9-36/h3-8,11-14,36H,9-10,15H2,1-2H3,(H,30,31,32,33)
InChIKeyQVOGVAVHOLLLAZ-UHFFFAOYSA-N
XLogP4.35
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol (CID 118958833) is 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol is COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC.
What is the InChIKey of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?
The InChIKey is QVOGVAVHOLLLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O4/c1-37-23-13-30-8-7-21(23)32-26-24(38-2)14-31-27(33-26)25-17-5-3-4-6-22(17)35(34-25)15-18-19(28)11-16(12-20(18)29)39-10-9-36/h3-8,11-14,36H,9-10,15H2,1-2H3,(H,30,31,32,33).
What are the key properties of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?
2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol has a molecular weight of 534.52 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 118958833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).