N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide

C85H75F3N16O4 — CID 134505018

About N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide

N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 134505018) has the molecular formula C85H75F3N16O4 and a molecular weight of 1441.64 g/mol. Its IUPAC name is N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 134505018
• Molecular Formula: C85H75F3N16O4
• Molecular Weight: 1441.64 g/mol
• Exact Mass: 1440.61
• IUPAC Name: N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
• SMILES: C=C(/C=C\c1ncc(-c2ccc(C#N)cc2)n1C)c1ccc(C(=O)N2CCC(NC(=O)C(F)(F)F)C(c3cc(-c4cnc5ccc(-c6ccc(C(=O)N7CCC(N)C(c8cc(-c9cnc%10ccc(-c%11ccc(C(=O)N%12CCN(C%13CCNCC%13)CC%12)cc%11)cn9%10)ccc8C#N)C7)cc6)cn45)ccc3C#N)C2)cc1
• InChI: InChI=1S/C85H75F3N16O4/c1-53(3-26-78-94-46-75(98(78)2)58-6-4-54(43-89)5-7-58)55-8-14-60(15-9-55)83(107)102-36-32-74(97-84(108)85(86,87)88)72(52-102)70-42-63(21-23-65(70)45-91)77-48-96-80-28-25-67(50-104(77)80)57-12-18-61(19-13-57)82(106)101-35-31-73(92)71(51-101)69-41-62(20-22-64(69)44-90)76-47-95-79-27-24-66(49-103(76)79)56-10-16-59(17-11-56)81(105)100-39-37-99(38-40-100)68-29-33-93-34-30-68/h3-28,41-42,46-50,68,71-74,93H,1,29-40,51-52,92H2,2H3,(H,97,108)/b26-3-
• InChIKey: JMRCJPNHYLEABF-JZDBNNKSSA-N
• XLogP: 12.54
• TPSA: 255.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.64
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide (CID 134505018) is N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide is C=C(/C=C\c1ncc(-c2ccc(C#N)cc2)n1C)c1ccc(C(=O)N2CCC(NC(=O)C(F)(F)F)C(c3cc(-c4cnc5ccc(-c6ccc(C(=O)N7CCC(N)C(c8cc(-c9cnc%10ccc(-c%11ccc(C(=O)N%12CCN(C%13CCNCC%13)CC%12)cc%11)cn9%10)ccc8C#N)C7)cc6)cn45)ccc3C#N)C2)cc1.

What is the InChIKey of N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide?

The InChIKey is JMRCJPNHYLEABF-JZDBNNKSSA-N. The full InChI is InChI=1S/C85H75F3N16O4/c1-53(3-26-78-94-46-75(98(78)2)58-6-4-54(43-89)5-7-58)55-8-14-60(15-9-55)83(107)102-36-32-74(97-84(108)85(86,87)88)72(52-102)70-42-63(21-23-65(70)45-91)77-48-96-80-28-25-67(50-104(77)80)57-12-18-61(19-13-57)82(106)101-35-31-73(92)71(51-101)69-41-62(20-22-64(69)44-90)76-47-95-79-27-24-66(49-103(76)79)56-10-16-59(17-11-56)81(105)100-39-37-99(38-40-100)68-29-33-93-34-30-68/h3-28,41-42,46-50,68,71-74,93H,1,29-40,51-52,92H2,2H3,(H,97,108)/b26-3-.

What are the key properties of N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide?

N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 1441.64 g/mol, XLogP of 12.54, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 134505018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).