2-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate

C28H24F2N6O4 — CID 71554227

IUPAC2-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate
SMILESCOc1cnc(-c2nn(Cc3c(F)cc(OCCOC(C)=O)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C28H24F2N6O4/c1-17(37)39-11-12-40-19-13-22(29)21(23(30)14-19)16-36-24-6-4-3-5-20(24)26(35-36)28-32-15-25(38-2)27(34-28)33-18-7-9-31-10-8-18/h3-10,13-15H,11-12,16H2,1-2H3,(H,31,32,33,34)
InChIKeyPKQXMLOMAAADMQ-UHFFFAOYSA-N
MW546.53 g/mol
LogP4.91
Rot. Bonds10

About 2-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate

2-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate (PubChem CID 71554227) has the molecular formula C28H24F2N6O4 and a molecular weight of 546.53 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate
PubChem CID71554227
Molecular FormulaC28H24F2N6O4
Molecular Weight546.53 g/mol
Exact Mass546.18
IUPAC Name2-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate
SMILESCOc1cnc(-c2nn(Cc3c(F)cc(OCCOC(C)=O)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C28H24F2N6O4/c1-17(37)39-11-12-40-19-13-22(29)21(23(30)14-19)16-36-24-6-4-3-5-20(24)26(35-36)28-32-15-25(38-2)27(34-28)33-18-7-9-31-10-8-18/h3-10,13-15H,11-12,16H2,1-2H3,(H,31,32,33,34)
InChIKeyPKQXMLOMAAADMQ-UHFFFAOYSA-N
XLogP4.91
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate?
The IUPAC name of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate (CID 71554227) is 2-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate.
What is the SMILES notation for 2-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate?
The canonical SMILES for 2-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate is COc1cnc(-c2nn(Cc3c(F)cc(OCCOC(C)=O)cc3F)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate?
The InChIKey is PKQXMLOMAAADMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O4/c1-17(37)39-11-12-40-19-13-22(29)21(23(30)14-19)16-36-24-6-4-3-5-20(24)26(35-36)28-32-15-25(38-2)27(34-28)33-18-7-9-31-10-8-18/h3-10,13-15H,11-12,16H2,1-2H3,(H,31,32,33,34).
What are the key properties of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate?
2-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate has a molecular weight of 546.53 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 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-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl acetate is sourced from PubChem (CID 71554227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).