2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol

C27H24F2N6O2 — CID 71554487

IUPAC2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol
SMILESCCOc1cc(F)c(Cn2nc(-c3nccc(N(CCO)c4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H24F2N6O2/c1-2-37-19-15-22(28)21(23(29)16-19)17-35-24-6-4-3-5-20(24)26(33-35)27-31-12-9-25(32-27)34(13-14-36)18-7-10-30-11-8-18/h3-12,15-16,36H,2,13-14,17H2,1H3
InChIKeyAQLFCBIDRHFZDQ-UHFFFAOYSA-N
MW502.53 g/mol
LogP4.74
Rot. Bonds9

About 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol

2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol (PubChem CID 71554487) has the molecular formula C27H24F2N6O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol.

Molecular Properties

Compound Name2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol
PubChem CID71554487
Molecular FormulaC27H24F2N6O2
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol
SMILESCCOc1cc(F)c(Cn2nc(-c3nccc(N(CCO)c4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H24F2N6O2/c1-2-37-19-15-22(28)21(23(29)16-19)17-35-24-6-4-3-5-20(24)26(33-35)27-31-12-9-25(32-27)34(13-14-36)18-7-10-30-11-8-18/h3-12,15-16,36H,2,13-14,17H2,1H3
InChIKeyAQLFCBIDRHFZDQ-UHFFFAOYSA-N
XLogP4.74
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol?
The IUPAC name of 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol (CID 71554487) is 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol.
What is the SMILES notation for 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol?
The canonical SMILES for 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol is CCOc1cc(F)c(Cn2nc(-c3nccc(N(CCO)c4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol?
The InChIKey is AQLFCBIDRHFZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O2/c1-2-37-19-15-22(28)21(23(29)16-19)17-35-24-6-4-3-5-20(24)26(33-35)27-31-12-9-25(32-27)34(13-14-36)18-7-10-30-11-8-18/h3-12,15-16,36H,2,13-14,17H2,1H3.
What are the key properties of 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol?
2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol has a molecular weight of 502.53 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-pyridin-4-ylamino]ethanol is sourced from PubChem (CID 71554487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).