1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea

C50H50F6N12O5 — CID 87131425

About 1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 87131425) has the molecular formula C50H50F6N12O5 and a molecular weight of 1013.02 g/mol. Its IUPAC name is 1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 87131425
• Molecular Formula: C50H50F6N12O5
• Molecular Weight: 1013.02 g/mol
• Exact Mass: 1012.39
• IUPAC Name: 1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea
• SMILES: Cc1cn(-c2ccn3c(-c4cc(OC(C)C)cc(N(C(=O)NCC(F)(F)F)N(C(=O)NCC(F)(F)F)c5cc(OC(C)C)cc(-c6cnc7cc(-c8nccc(C(C)(C)CO)n8)ccn67)c5)c4)cnc3c2)cn1
• InChI: InChI=1S/C50H50F6N12O5/c1-29(2)72-38-16-33(40-22-58-43-18-32(9-12-65(40)43)45-57-11-8-42(63-45)48(6,7)27-69)14-36(19-38)67(46(70)60-25-49(51,52)53)68(47(71)61-26-50(54,55)56)37-15-34(17-39(20-37)73-30(3)4)41-23-59-44-21-35(10-13-66(41)44)64-24-31(5)62-28-64/h8-24,28-30,69H,25-27H2,1-7H3,(H,60,70)(H,61,71)
• InChIKey: QRHZJXQNLZXTRN-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 181.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.02
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea (CID 87131425) is 1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea is Cc1cn(-c2ccn3c(-c4cc(OC(C)C)cc(N(C(=O)NCC(F)(F)F)N(C(=O)NCC(F)(F)F)c5cc(OC(C)C)cc(-c6cnc7cc(-c8nccc(C(C)(C)CO)n8)ccn67)c5)c4)cnc3c2)cn1.

What is the InChIKey of 1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is QRHZJXQNLZXTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50F6N12O5/c1-29(2)72-38-16-33(40-22-58-43-18-32(9-12-65(40)43)45-57-11-8-42(63-45)48(6,7)27-69)14-36(19-38)67(46(70)60-25-49(51,52)53)68(47(71)61-26-50(54,55)56)37-15-34(17-39(20-37)73-30(3)4)41-23-59-44-21-35(10-13-66(41)44)64-24-31(5)62-28-64/h8-24,28-30,69H,25-27H2,1-7H3,(H,60,70)(H,61,71).

What are the key properties of 1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea?

1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 1013.02 g/mol, XLogP of 9.88, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 87131425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).