[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone

C26H30FN4O3+ — CID 123883704

IUPAC[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone
SMILESCC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN(C(=O)C4(O)CCC4)CC3C)N=C12
InChIInChI=1S/C26H30FN4O3/c1-16(2)20-13-22(18-5-7-19(27)8-6-18)31-15-21(28-23(20)31)24(32)30-12-11-29(14-17(30)3)25(33)26(34)9-4-10-26/h5-8,13,15-17,34H,4,9-12,14H2,1-3H3/q+1
InChIKeyVFTSFHXMMNQNMR-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.45
Rot. Bonds4

About [5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone

[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone (PubChem CID 123883704) has the molecular formula C26H30FN4O3+ and a molecular weight of 465.55 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone
PubChem CID123883704
Molecular FormulaC26H30FN4O3+
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone
SMILESCC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN(C(=O)C4(O)CCC4)CC3C)N=C12
InChIInChI=1S/C26H30FN4O3/c1-16(2)20-13-22(18-5-7-19(27)8-6-18)31-15-21(28-23(20)31)24(32)30-12-11-29(14-17(30)3)25(33)26(34)9-4-10-26/h5-8,13,15-17,34H,4,9-12,14H2,1-3H3/q+1
InChIKeyVFTSFHXMMNQNMR-UHFFFAOYSA-N
XLogP2.45
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone (CID 123883704) is [5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone is CC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN(C(=O)C4(O)CCC4)CC3C)N=C12.
What is the InChIKey of [5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone?
The InChIKey is VFTSFHXMMNQNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN4O3/c1-16(2)20-13-22(18-5-7-19(27)8-6-18)31-15-21(28-23(20)31)24(32)30-12-11-29(14-17(30)3)25(33)26(34)9-4-10-26/h5-8,13,15-17,34H,4,9-12,14H2,1-3H3/q+1.
What are the key properties of [5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone?
[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone has a molecular weight of 465.55 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-yl]-[4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 123883704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).