N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

C83H59ClF6N12O11 — CID 162605337

About N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 162605337) has the molecular formula C83H59ClF6N12O11 and a molecular weight of 1549.90 g/mol. Its IUPAC name is N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 162605337
• Molecular Formula: C83H59ClF6N12O11
• Molecular Weight: 1549.90 g/mol
• Exact Mass: 1548.40
• IUPAC Name: N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cc(/C=C\C(=O)N5CCC(n6c(=O)n(-c7ccc(Oc8cc(OC(F)(F)F)ccc8N(C(=O)C=C)c8cccc(-n9c(=O)n(-c%10ccc(Oc%11ccc(C(F)(F)F)cc%11)c(Cl)c%10)c%10cnccc%109)c8)cc7)c7cnccc76)C5)cc(OCC)c4)cc3)c3cnccc32)c1
• InChI: InChI=1S/C83H59ClF6N12O11/c1-4-76(103)94-52-9-7-10-55(41-52)99-67-31-35-91-46-71(67)97(79(99)106)53-16-23-60(24-17-53)110-65-40-50(39-64(44-65)109-6-3)13-30-78(105)95-38-34-59(49-95)102-69-33-37-92-47-72(69)98(80(102)107)54-18-25-62(26-19-54)112-75-45-63(113-83(88,89)90)27-28-70(75)96(77(104)5-2)56-11-8-12-57(42-56)100-68-32-36-93-48-73(68)101(81(100)108)58-20-29-74(66(84)43-58)111-61-21-14-51(15-22-61)82(85,86)87/h4-5,7-33,35-37,39-48,59H,1-2,6,34,38,49H2,3H3,(H,94,103)/b30-13-
• InChIKey: UXYAXRQXQIZBCA-YNFMAFFXSA-N
• XLogP: 16.98
• TPSA: 235.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.90
LogP ≤ 5	16.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (CID 162605337) is N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cc(/C=C\C(=O)N5CCC(n6c(=O)n(-c7ccc(Oc8cc(OC(F)(F)F)ccc8N(C(=O)C=C)c8cccc(-n9c(=O)n(-c%10ccc(Oc%11ccc(C(F)(F)F)cc%11)c(Cl)c%10)c%10cnccc%109)c8)cc7)c7cnccc76)C5)cc(OCC)c4)cc3)c3cnccc32)c1.

What is the InChIKey of N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

The InChIKey is UXYAXRQXQIZBCA-YNFMAFFXSA-N. The full InChI is InChI=1S/C83H59ClF6N12O11/c1-4-76(103)94-52-9-7-10-55(41-52)99-67-31-35-91-46-71(67)97(79(99)106)53-16-23-60(24-17-53)110-65-40-50(39-64(44-65)109-6-3)13-30-78(105)95-38-34-59(49-95)102-69-33-37-92-47-72(69)98(80(102)107)54-18-25-62(26-19-54)112-75-45-63(113-83(88,89)90)27-28-70(75)96(77(104)5-2)56-11-8-12-57(42-56)100-68-32-36-93-48-73(68)101(81(100)108)58-20-29-74(66(84)43-58)111-61-21-14-51(15-22-61)82(85,86)87/h4-5,7-33,35-37,39-48,59H,1-2,6,34,38,49H2,3H3,(H,94,103)/b30-13-.

What are the key properties of N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 1549.90 g/mol, XLogP of 16.98, 22 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162605337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).