2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate

C30H29F2N7O4 — CID 118974946

About 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate

2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate (PubChem CID 118974946) has the molecular formula C30H29F2N7O4 and a molecular weight of 589.60 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate.

Molecular Properties

• Compound Name: 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate
• PubChem CID: 118974946
• Molecular Formula: C30H29F2N7O4
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.22
• IUPAC Name: 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate
• SMILES: COc1cnc(-c2nn(Cc3c(F)cc(OCCOC(=O)[C@H](C)N)cc3F)c3ccccc23)nc1Nc1ccnc(C)c1
• InChI: InChI=1S/C30H29F2N7O4/c1-17-12-19(8-9-34-17)36-28-26(41-3)15-35-29(37-28)27-21-6-4-5-7-25(21)39(38-27)16-22-23(31)13-20(14-24(22)32)42-10-11-43-30(40)18(2)33/h4-9,12-15,18H,10-11,16,33H2,1-3H3,(H,34,35,36,37)/t18-/m0/s1
• InChIKey: FEGBQKBEISKVOK-SFHVURJKSA-N
• XLogP: 4.54
• TPSA: 139.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate?

The IUPAC name of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate (CID 118974946) is 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate.

What is the SMILES notation for 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate?

The canonical SMILES for 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate is COc1cnc(-c2nn(Cc3c(F)cc(OCCOC(=O)[C@H](C)N)cc3F)c3ccccc23)nc1Nc1ccnc(C)c1.

What is the InChIKey of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate?

The InChIKey is FEGBQKBEISKVOK-SFHVURJKSA-N. The full InChI is InChI=1S/C30H29F2N7O4/c1-17-12-19(8-9-34-17)36-28-26(41-3)15-35-29(37-28)27-21-6-4-5-7-25(21)39(38-27)16-22-23(31)13-20(14-24(22)32)42-10-11-43-30(40)18(2)33/h4-9,12-15,18H,10-11,16,33H2,1-3H3,(H,34,35,36,37)/t18-/m0/s1.

What are the key properties of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate?

2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate has a molecular weight of 589.60 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate is sourced from PubChem (CID 118974946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).