N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid

C22H13Cl2F4N5O4 — CID 86644904

About N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86644904) has the molecular formula C22H13Cl2F4N5O4 and a molecular weight of 558.28 g/mol. Its IUPAC name is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 86644904
• Molecular Formula: C22H13Cl2F4N5O4
• Molecular Weight: 558.28 g/mol
• Exact Mass: 557.03
• IUPAC Name: N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3cc4[nH]cnc4[nH]3)c2F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H12Cl2FN5O2.C2HF3O2/c21-12-3-10(7-24)4-13(5-12)30-18-14(22)2-1-11(17(18)23)8-25-20(29)16-6-15-19(28-16)27-9-26-15;3-2(4,5)1(6)7/h1-6,9,28H,8H2,(H,25,29)(H,26,27);(H,6,7)
• InChIKey: VHTMRULAMNOWRT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 143.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.28
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 86644904) is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3cc4[nH]cnc4[nH]3)c2F)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is VHTMRULAMNOWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2FN5O2.C2HF3O2/c21-12-3-10(7-24)4-13(5-12)30-18-14(22)2-1-11(17(18)23)8-25-20(29)16-6-15-19(28-16)27-9-26-15;3-2(4,5)1(6)7/h1-6,9,28H,8H2,(H,25,29)(H,26,27);(H,6,7).

What are the key properties of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 558.28 g/mol, XLogP of 5.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86644904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).