ethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate

C29H26F2N6O4 — CID 90379089

IUPACethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cnc(-c2nn(Cc3c(F)cc(OCC)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C29H26F2N6O4/c1-3-39-19-13-22(30)21(23(31)14-19)16-37-24-8-6-5-7-20(24)27(36-37)29-33-15-25(41-17-26(38)40-4-2)28(35-29)34-18-9-11-32-12-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,32,33,34,35)
InChIKeyGYGGJHBAUHCXFT-UHFFFAOYSA-N
MW560.56 g/mol
LogP5.30
Rot. Bonds11

About ethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate

ethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate (PubChem CID 90379089) has the molecular formula C29H26F2N6O4 and a molecular weight of 560.56 g/mol. Its IUPAC name is ethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate
PubChem CID90379089
Molecular FormulaC29H26F2N6O4
Molecular Weight560.56 g/mol
Exact Mass560.20
IUPAC Nameethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cnc(-c2nn(Cc3c(F)cc(OCC)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C29H26F2N6O4/c1-3-39-19-13-22(30)21(23(31)14-19)16-37-24-8-6-5-7-20(24)27(36-37)29-33-15-25(41-17-26(38)40-4-2)28(35-29)34-18-9-11-32-12-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,32,33,34,35)
InChIKeyGYGGJHBAUHCXFT-UHFFFAOYSA-N
XLogP5.30
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate (CID 90379089) is ethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate is CCOC(=O)COc1cnc(-c2nn(Cc3c(F)cc(OCC)cc3F)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of ethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate?
The InChIKey is GYGGJHBAUHCXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O4/c1-3-39-19-13-22(30)21(23(31)14-19)16-37-24-8-6-5-7-20(24)27(36-37)29-33-15-25(41-17-26(38)40-4-2)28(35-29)34-18-9-11-32-12-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,32,33,34,35).
What are the key properties of ethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate?
ethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate has a molecular weight of 560.56 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetate is sourced from PubChem (CID 90379089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).