4-[4-[3-[tert-butyl-[[2-chloro-4-[8-fluoro-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-cyclopropylcarbamoyl]amino]propylamino]-8-fluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide

C53H48Cl2F2N12O2 — CID 87068920

About 4-[4-[3-[tert-butyl-[[2-chloro-4-[8-fluoro-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-cyclopropylcarbamoyl]amino]propylamino]-8-fluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide

4-[4-[3-[tert-butyl-[[2-chloro-4-[8-fluoro-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-cyclopropylcarbamoyl]amino]propylamino]-8-fluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide (PubChem CID 87068920) has the molecular formula C53H48Cl2F2N12O2 and a molecular weight of 993.95 g/mol. Its IUPAC name is 4-[4-[3-[tert-butyl-[[2-chloro-4-[8-fluoro-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-cyclopropylcarbamoyl]amino]propylamino]-8-fluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[3-[tert-butyl-[[2-chloro-4-[8-fluoro-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-cyclopropylcarbamoyl]amino]propylamino]-8-fluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide
• PubChem CID: 87068920
• Molecular Formula: C53H48Cl2F2N12O2
• Molecular Weight: 993.95 g/mol
• Exact Mass: 992.34
• IUPAC Name: 4-[4-[3-[tert-butyl-[[2-chloro-4-[8-fluoro-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-cyclopropylcarbamoyl]amino]propylamino]-8-fluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide
• SMILES: CC(C)(C)N(CCCNc1nc2ccc(F)cc2n2c(-c3ccc(C(=O)NC4CC4)c(Cl)c3)cnc12)C(=O)N(c1ccc(-c2cnc3c(NCc4cccnc4)nc4ccc(F)cc4n23)cc1Cl)C1CC1
• InChI: InChI=1S/C53H48Cl2F2N12O2/c1-53(2,3)66(21-5-20-59-47-49-61-28-45(68(49)43-24-33(56)9-16-40(43)64-47)31-7-15-37(38(54)22-31)51(70)63-35-11-12-35)52(71)67(36-13-14-36)42-18-8-32(23-39(42)55)46-29-62-50-48(60-27-30-6-4-19-58-26-30)65-41-17-10-34(57)25-44(41)69(46)50/h4,6-10,15-19,22-26,28-29,35-36H,5,11-14,20-21,27H2,1-3H3,(H,59,64)(H,60,65)(H,63,70)
• InChIKey: PXDMWYQJODAWAH-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 149.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.95
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	3
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 4-[4-[3-[tert-butyl-[[2-chloro-4-[8-fluoro-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-cyclopropylcarbamoyl]amino]propylamino]-8-fluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide?

The IUPAC name of 4-[4-[3-[tert-butyl-[[2-chloro-4-[8-fluoro-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-cyclopropylcarbamoyl]amino]propylamino]-8-fluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide (CID 87068920) is 4-[4-[3-[tert-butyl-[[2-chloro-4-[8-fluoro-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-cyclopropylcarbamoyl]amino]propylamino]-8-fluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide.

What is the SMILES notation for 4-[4-[3-[tert-butyl-[[2-chloro-4-[8-fluoro-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-cyclopropylcarbamoyl]amino]propylamino]-8-fluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide?

The canonical SMILES for 4-[4-[3-[tert-butyl-[[2-chloro-4-[8-fluoro-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-cyclopropylcarbamoyl]amino]propylamino]-8-fluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide is CC(C)(C)N(CCCNc1nc2ccc(F)cc2n2c(-c3ccc(C(=O)NC4CC4)c(Cl)c3)cnc12)C(=O)N(c1ccc(-c2cnc3c(NCc4cccnc4)nc4ccc(F)cc4n23)cc1Cl)C1CC1.

What is the InChIKey of 4-[4-[3-[tert-butyl-[[2-chloro-4-[8-fluoro-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-cyclopropylcarbamoyl]amino]propylamino]-8-fluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide?

The InChIKey is PXDMWYQJODAWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48Cl2F2N12O2/c1-53(2,3)66(21-5-20-59-47-49-61-28-45(68(49)43-24-33(56)9-16-40(43)64-47)31-7-15-37(38(54)22-31)51(70)63-35-11-12-35)52(71)67(36-13-14-36)42-18-8-32(23-39(42)55)46-29-62-50-48(60-27-30-6-4-19-58-26-30)65-41-17-10-34(57)25-44(41)69(46)50/h4,6-10,15-19,22-26,28-29,35-36H,5,11-14,20-21,27H2,1-3H3,(H,59,64)(H,60,65)(H,63,70).

What are the key properties of 4-[4-[3-[tert-butyl-[[2-chloro-4-[8-fluoro-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-cyclopropylcarbamoyl]amino]propylamino]-8-fluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide?

4-[4-[3-[tert-butyl-[[2-chloro-4-[8-fluoro-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-cyclopropylcarbamoyl]amino]propylamino]-8-fluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide has a molecular weight of 993.95 g/mol, XLogP of 11.59, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[tert-butyl-[[2-chloro-4-[8-fluoro-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-cyclopropylcarbamoyl]amino]propylamino]-8-fluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide is sourced from PubChem (CID 87068920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).