3-[3,5-difluoro-4-[[3-[5-methoxy-4-(2-methoxyanilino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]propan-1-ol

C29H27F2N5O4 — CID 166630510

About 3-[3,5-difluoro-4-[[3-[5-methoxy-4-(2-methoxyanilino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]propan-1-ol

3-[3,5-difluoro-4-[[3-[5-methoxy-4-(2-methoxyanilino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]propan-1-ol (PubChem CID 166630510) has the molecular formula C29H27F2N5O4 and a molecular weight of 547.56 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[3-[5-methoxy-4-(2-methoxyanilino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]propan-1-ol.

Molecular Properties

• Compound Name: 3-[3,5-difluoro-4-[[3-[5-methoxy-4-(2-methoxyanilino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]propan-1-ol
• PubChem CID: 166630510
• Molecular Formula: C29H27F2N5O4
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.20
• IUPAC Name: 3-[3,5-difluoro-4-[[3-[5-methoxy-4-(2-methoxyanilino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]propan-1-ol
• SMILES: COc1ccccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCCO)cc3F)c3ccccc23)ncc1OC
• InChI: InChI=1S/C29H27F2N5O4/c1-38-25-11-6-4-9-23(25)33-28-26(39-2)16-32-29(34-28)27-19-8-3-5-10-24(19)36(35-27)17-20-21(30)14-18(15-22(20)31)40-13-7-12-37/h3-6,8-11,14-16,37H,7,12-13,17H2,1-2H3,(H,32,33,34)
• InChIKey: PYAFWWXPXHSNDM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 103.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[3-[5-methoxy-4-(2-methoxyanilino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]propan-1-ol?

The IUPAC name of 3-[3,5-difluoro-4-[[3-[5-methoxy-4-(2-methoxyanilino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]propan-1-ol (CID 166630510) is 3-[3,5-difluoro-4-[[3-[5-methoxy-4-(2-methoxyanilino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]propan-1-ol.

What is the SMILES notation for 3-[3,5-difluoro-4-[[3-[5-methoxy-4-(2-methoxyanilino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]propan-1-ol?

The canonical SMILES for 3-[3,5-difluoro-4-[[3-[5-methoxy-4-(2-methoxyanilino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]propan-1-ol is COc1ccccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCCO)cc3F)c3ccccc23)ncc1OC.

What is the InChIKey of 3-[3,5-difluoro-4-[[3-[5-methoxy-4-(2-methoxyanilino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]propan-1-ol?

The InChIKey is PYAFWWXPXHSNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O4/c1-38-25-11-6-4-9-23(25)33-28-26(39-2)16-32-29(34-28)27-19-8-3-5-10-24(19)36(35-27)17-20-21(30)14-18(15-22(20)31)40-13-7-12-37/h3-6,8-11,14-16,37H,7,12-13,17H2,1-2H3,(H,32,33,34).

What are the key properties of 3-[3,5-difluoro-4-[[3-[5-methoxy-4-(2-methoxyanilino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]propan-1-ol?

3-[3,5-difluoro-4-[[3-[5-methoxy-4-(2-methoxyanilino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]propan-1-ol has a molecular weight of 547.56 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-difluoro-4-[[3-[5-methoxy-4-(2-methoxyanilino)pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]propan-1-ol is sourced from PubChem (CID 166630510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).