N-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

C55H38F2N8O7 — CID 129051835

IUPACN-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cc(OC)cc(N(C(=O)C=C)c5cccc(-n6c(=O)n(-c7ccc(Oc8ccccc8)c(F)c7)c7cnccc76)c5)c4)c(F)c3)c3cnccc32)c1
InChIInChI=1S/C55H38F2N8O7/c1-4-52(66)60-34-11-9-12-35(25-34)62-46-21-23-58-32-48(46)64(54(62)68)39-18-20-51(45(57)30-39)72-43-28-40(27-42(31-43)70-3)61(53(67)5-2)36-13-10-14-37(26-36)63-47-22-24-59-33-49(47)65(55(63)69)38-17-19-50(44(56)29-38)71-41-15-7-6-8-16-41/h4-33H,1-2H2,3H3,(H,60,66)
InChIKeyVFCUUTUAGHVQPL-UHFFFAOYSA-N
MW960.95 g/mol
LogP10.51
Rot. Bonds14

About N-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

N-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 129051835) has the molecular formula C55H38F2N8O7 and a molecular weight of 960.95 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
PubChem CID129051835
Molecular FormulaC55H38F2N8O7
Molecular Weight960.95 g/mol
Exact Mass960.28
IUPAC NameN-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cc(OC)cc(N(C(=O)C=C)c5cccc(-n6c(=O)n(-c7ccc(Oc8ccccc8)c(F)c7)c7cnccc76)c5)c4)c(F)c3)c3cnccc32)c1
InChIInChI=1S/C55H38F2N8O7/c1-4-52(66)60-34-11-9-12-35(25-34)62-46-21-23-58-32-48(46)64(54(62)68)39-18-20-51(45(57)30-39)72-43-28-40(27-42(31-43)70-3)61(53(67)5-2)36-13-10-14-37(26-36)63-47-22-24-59-33-49(47)65(55(63)69)38-17-19-50(44(56)29-38)71-41-15-7-6-8-16-41/h4-33H,1-2H2,3H3,(H,60,66)
InChIKeyVFCUUTUAGHVQPL-UHFFFAOYSA-N
XLogP10.51
TPSA156.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.95
LogP ≤ 510.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (CID 129051835) is N-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cc(OC)cc(N(C(=O)C=C)c5cccc(-n6c(=O)n(-c7ccc(Oc8ccccc8)c(F)c7)c7cnccc76)c5)c4)c(F)c3)c3cnccc32)c1.
What is the InChIKey of N-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is VFCUUTUAGHVQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38F2N8O7/c1-4-52(66)60-34-11-9-12-35(25-34)62-46-21-23-58-32-48(46)64(54(62)68)39-18-20-51(45(57)30-39)72-43-28-40(27-42(31-43)70-3)61(53(67)5-2)36-13-10-14-37(26-36)63-47-22-24-59-33-49(47)65(55(63)69)38-17-19-50(44(56)29-38)71-41-15-7-6-8-16-41/h4-33H,1-2H2,3H3,(H,60,66).
What are the key properties of N-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
N-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 960.95 g/mol, XLogP of 10.51, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-4-[3-[3-[3-(3-fluoro-4-phenoxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-methoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 129051835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).