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

C27H22F2N6O4 — CID 71554579

IUPAC2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetic acid
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCC(=O)O)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H22F2N6O4/c1-2-38-17-11-20(28)19(21(29)12-17)14-35-22-6-4-3-5-18(22)25(34-35)27-31-13-23(39-15-24(36)37)26(33-27)32-16-7-9-30-10-8-16/h3-13H,2,14-15H2,1H3,(H,36,37)(H,30,31,32,33)
InChIKeyPKXPPDSDTAVNGD-UHFFFAOYSA-N
MW532.51 g/mol
LogP4.82
Rot. Bonds10

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

2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetic acid (PubChem CID 71554579) has the molecular formula C27H22F2N6O4 and a molecular weight of 532.51 g/mol. Its IUPAC name is 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetic acid
PubChem CID71554579
Molecular FormulaC27H22F2N6O4
Molecular Weight532.51 g/mol
Exact Mass532.17
IUPAC Name2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetic acid
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCC(=O)O)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H22F2N6O4/c1-2-38-17-11-20(28)19(21(29)12-17)14-35-22-6-4-3-5-18(22)25(34-35)27-31-13-23(39-15-24(36)37)26(33-27)32-16-7-9-30-10-8-16/h3-13H,2,14-15H2,1H3,(H,36,37)(H,30,31,32,33)
InChIKeyPKXPPDSDTAVNGD-UHFFFAOYSA-N
XLogP4.82
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetic acid?
The IUPAC name of 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetic acid (CID 71554579) is 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetic acid is CCOc1cc(F)c(Cn2nc(-c3ncc(OCC(=O)O)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetic acid?
The InChIKey is PKXPPDSDTAVNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O4/c1-2-38-17-11-20(28)19(21(29)12-17)14-35-22-6-4-3-5-18(22)25(34-35)27-31-13-23(39-15-24(36)37)26(33-27)32-16-7-9-30-10-8-16/h3-13H,2,14-15H2,1H3,(H,36,37)(H,30,31,32,33).
What are the key properties of 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetic acid?
2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetic acid has a molecular weight of 532.51 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyacetic acid is sourced from PubChem (CID 71554579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).