(Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide

C36H30FN5O4 — CID 118623653

About (Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide

(Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide (PubChem CID 118623653) has the molecular formula C36H30FN5O4 and a molecular weight of 615.67 g/mol. Its IUPAC name is (Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide
• PubChem CID: 118623653
• Molecular Formula: C36H30FN5O4
• Molecular Weight: 615.67 g/mol
• Exact Mass: 615.23
• IUPAC Name: (Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide
• SMILES: CNC(=O)/C(F)=C/c1cccc(Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(Oc5ccccc5)cc4)c23)c1
• InChI: InChI=1S/C36H30FN5O4/c1-38-36(43)31(37)22-25-7-6-8-26(21-25)40-34-33-32(46-30-17-15-29(16-18-30)45-28-9-4-3-5-10-28)19-20-39-35(33)42(41-34)23-24-11-13-27(44-2)14-12-24/h3-22H,23H2,1-2H3,(H,38,43)(H,40,41)/b31-22-
• InChIKey: VXABDOAXPNIHQG-VAMRJTSQSA-N
• XLogP: 7.87
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.67
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide?

The IUPAC name of (Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide (CID 118623653) is (Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide.

What is the SMILES notation for (Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide?

The canonical SMILES for (Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide is CNC(=O)/C(F)=C/c1cccc(Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(Oc5ccccc5)cc4)c23)c1.

What is the InChIKey of (Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide?

The InChIKey is VXABDOAXPNIHQG-VAMRJTSQSA-N. The full InChI is InChI=1S/C36H30FN5O4/c1-38-36(43)31(37)22-25-7-6-8-26(21-25)40-34-33-32(46-30-17-15-29(16-18-30)45-28-9-4-3-5-10-28)19-20-39-35(33)42(41-34)23-24-11-13-27(44-2)14-12-24/h3-22H,23H2,1-2H3,(H,38,43)(H,40,41)/b31-22-.

What are the key properties of (Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide?

(Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide has a molecular weight of 615.67 g/mol, XLogP of 7.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 118623653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).