2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide

C27H29F2N7O — CID 164938206

IUPAC2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide
SMILESCC(C)n1cnc(-c2ccc(F)c(F)c2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)[nH]1
InChIInChI=1S/C27H29F2N7O/c1-17(2)36-16-31-24(18-4-9-21(28)22(29)14-18)25(36)26-30-15-23(33-26)27(37)32-19-5-7-20(8-6-19)35-12-10-34(3)11-13-35/h4-9,14-17H,10-13H2,1-3H3,(H,30,33)(H,32,37)
InChIKeyLFEPFNDSEUWHTP-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.80
Rot. Bonds6

About 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide

2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide (PubChem CID 164938206) has the molecular formula C27H29F2N7O and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide
PubChem CID164938206
Molecular FormulaC27H29F2N7O
Molecular Weight505.57 g/mol
Exact Mass505.24
IUPAC Name2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide
SMILESCC(C)n1cnc(-c2ccc(F)c(F)c2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)[nH]1
InChIInChI=1S/C27H29F2N7O/c1-17(2)36-16-31-24(18-4-9-21(28)22(29)14-18)25(36)26-30-15-23(33-26)27(37)32-19-5-7-20(8-6-19)35-12-10-34(3)11-13-35/h4-9,14-17H,10-13H2,1-3H3,(H,30,33)(H,32,37)
InChIKeyLFEPFNDSEUWHTP-UHFFFAOYSA-N
XLogP4.80
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide (CID 164938206) is 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide is CC(C)n1cnc(-c2ccc(F)c(F)c2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)[nH]1.
What is the InChIKey of 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The InChIKey is LFEPFNDSEUWHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O/c1-17(2)36-16-31-24(18-4-9-21(28)22(29)14-18)25(36)26-30-15-23(33-26)27(37)32-19-5-7-20(8-6-19)35-12-10-34(3)11-13-35/h4-9,14-17H,10-13H2,1-3H3,(H,30,33)(H,32,37).
What are the key properties of 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 164938206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).