2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

C27H21F5N6O3 — CID 118962683

IUPAC2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
SMILESCc1cc(Nc2ccncc2OC(F)(F)F)nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)n1
InChIInChI=1S/C27H21F5N6O3/c1-15-10-24(35-21-6-7-33-13-23(21)41-27(30,31)32)36-26(34-15)25-17-4-2-3-5-22(17)38(37-25)14-18-19(28)11-16(12-20(18)29)40-9-8-39/h2-7,10-13,39H,8-9,14H2,1H3,(H,33,34,35,36)
InChIKeyYWGRFIFDGMYVHT-UHFFFAOYSA-N
MW572.49 g/mol
LogP5.54
Rot. Bonds9

About 2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol (PubChem CID 118962683) has the molecular formula C27H21F5N6O3 and a molecular weight of 572.49 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
PubChem CID118962683
Molecular FormulaC27H21F5N6O3
Molecular Weight572.49 g/mol
Exact Mass572.16
IUPAC Name2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
SMILESCc1cc(Nc2ccncc2OC(F)(F)F)nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)n1
InChIInChI=1S/C27H21F5N6O3/c1-15-10-24(35-21-6-7-33-13-23(21)41-27(30,31)32)36-26(34-15)25-17-4-2-3-5-22(17)38(37-25)14-18-19(28)11-16(12-20(18)29)40-9-8-39/h2-7,10-13,39H,8-9,14H2,1H3,(H,33,34,35,36)
InChIKeyYWGRFIFDGMYVHT-UHFFFAOYSA-N
XLogP5.54
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.49
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine
CID 118962636
2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
CID 118962548
4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 118962701
lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 118962597
2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
CID 118962673
2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 118962676
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine
CID 118962725
N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 118974944
3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenol
CID 118962590
3-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(5-fluoro-2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]oxypropan-1-ol
CID 118961949
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine
CID 118962567
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine
CID 118962713

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol (CID 118962683) is 2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol is Cc1cc(Nc2ccncc2OC(F)(F)F)nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)n1.
What is the InChIKey of 2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?
The InChIKey is YWGRFIFDGMYVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5N6O3/c1-15-10-24(35-21-6-7-33-13-23(21)41-27(30,31)32)36-26(34-15)25-17-4-2-3-5-22(17)38(37-25)14-18-19(28)11-16(12-20(18)29)40-9-8-39/h2-7,10-13,39H,8-9,14H2,1H3,(H,33,34,35,36).
What are the key properties of 2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?
2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol has a molecular weight of 572.49 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 118962683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).