(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[1-[[1-[5-(3-methylimidazol-4-yl)-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C41H33Cl2F6N9O7 — CID 88959138

About (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[1-[[1-[5-(3-methylimidazol-4-yl)-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[1-[[1-[5-(3-methylimidazol-4-yl)-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 88959138) has the molecular formula C41H33Cl2F6N9O7 and a molecular weight of 948.66 g/mol. Its IUPAC name is (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[1-[[1-[5-(3-methylimidazol-4-yl)-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[1-[[1-[5-(3-methylimidazol-4-yl)-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 88959138
• Molecular Formula: C41H33Cl2F6N9O7
• Molecular Weight: 948.66 g/mol
• Exact Mass: 947.18
• IUPAC Name: (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[1-[[1-[5-(3-methylimidazol-4-yl)-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cncc1-c1ccc(C2(NC(=O)C3(NC(=O)c4cnc5n4[C@](C)(Cc4ccc(C#N)cc4)C(=O)N5c4cc(Cl)cc(Cl)c4)CC3)CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C37H31Cl2N9O3.2C2HF3O2/c1-35(16-22-3-5-23(17-40)6-4-22)33(51)47(27-14-25(38)13-26(39)15-27)34-43-20-29(48(34)35)31(49)44-37(11-12-37)32(50)45-36(9-10-36)30-8-7-24(18-42-30)28-19-41-21-46(28)2;2*3-2(4,5)1(6)7/h3-8,13-15,18-21H,9-12,16H2,1-2H3,(H,44,49)(H,45,50);2*(H,6,7)/t35-;;/m1../s1
• InChIKey: MKRWVEHMUMXIHC-WAODBRABSA-N
• XLogP: 6.83
• TPSA: 225.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.66
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[1-[[1-[5-(3-methylimidazol-4-yl)-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[1-[[1-[5-(3-methylimidazol-4-yl)-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 88959138) is (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[1-[[1-[5-(3-methylimidazol-4-yl)-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[1-[[1-[5-(3-methylimidazol-4-yl)-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[1-[[1-[5-(3-methylimidazol-4-yl)-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cn1cncc1-c1ccc(C2(NC(=O)C3(NC(=O)c4cnc5n4[C@](C)(Cc4ccc(C#N)cc4)C(=O)N5c4cc(Cl)cc(Cl)c4)CC3)CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[1-[[1-[5-(3-methylimidazol-4-yl)-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MKRWVEHMUMXIHC-WAODBRABSA-N. The full InChI is InChI=1S/C37H31Cl2N9O3.2C2HF3O2/c1-35(16-22-3-5-23(17-40)6-4-22)33(51)47(27-14-25(38)13-26(39)15-27)34-43-20-29(48(34)35)31(49)44-37(11-12-37)32(50)45-36(9-10-36)30-8-7-24(18-42-30)28-19-41-21-46(28)2;2*3-2(4,5)1(6)7/h3-8,13-15,18-21H,9-12,16H2,1-2H3,(H,44,49)(H,45,50);2*(H,6,7)/t35-;;/m1../s1.

What are the key properties of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[1-[[1-[5-(3-methylimidazol-4-yl)-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[1-[[1-[5-(3-methylimidazol-4-yl)-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 948.66 g/mol, XLogP of 6.83, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[1-[[1-[5-(3-methylimidazol-4-yl)-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 88959138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).