N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

C22H23ClF3N7O2 — CID 155120568

About N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (PubChem CID 155120568) has the molecular formula C22H23ClF3N7O2 and a molecular weight of 509.92 g/mol. Its IUPAC name is N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
• PubChem CID: 155120568
• Molecular Formula: C22H23ClF3N7O2
• Molecular Weight: 509.92 g/mol
• Exact Mass: 509.16
• IUPAC Name: N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
• SMILES: C#CCn1cc(-c2cnc(C(=O)Nc3ccc(C(O)NCCCN)c(Cl)c3)n2C)c(C(F)(F)F)n1
• InChI: InChI=1S/C22H23ClF3N7O2/c1-3-9-33-12-15(18(31-33)22(24,25)26)17-11-29-19(32(17)2)21(35)30-13-5-6-14(16(23)10-13)20(34)28-8-4-7-27/h1,5-6,10-12,20,28,34H,4,7-9,27H2,2H3,(H,30,35)
• InChIKey: RGJYKMACHWRBBU-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 123.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.92
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The IUPAC name of N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (CID 155120568) is N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.

What is the SMILES notation for N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The canonical SMILES for N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is C#CCn1cc(-c2cnc(C(=O)Nc3ccc(C(O)NCCCN)c(Cl)c3)n2C)c(C(F)(F)F)n1.

What is the InChIKey of N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The InChIKey is RGJYKMACHWRBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N7O2/c1-3-9-33-12-15(18(31-33)22(24,25)26)17-11-29-19(32(17)2)21(35)30-13-5-6-14(16(23)10-13)20(34)28-8-4-7-27/h1,5-6,10-12,20,28,34H,4,7-9,27H2,2H3,(H,30,35).

What are the key properties of N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide has a molecular weight of 509.92 g/mol, XLogP of 2.77, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-aminopropylamino)-hydroxymethyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is sourced from PubChem (CID 155120568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).