2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide

C23H21F4N5O — CID 164617986

IUPAC2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F
InChIInChI=1S/C23H21F4N5O/c24-14-3-4-15-18(11-14)32(21(33)22(15)7-8-22)12-19-30-16-10-13(20(28)29)2-5-17(16)31(19)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12H2,(H3,28,29)
InChIKeyIUNZGXGVPQEGFJ-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.38
Rot. Bonds6

About 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide

2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide (PubChem CID 164617986) has the molecular formula C23H21F4N5O and a molecular weight of 459.45 g/mol. Its IUPAC name is 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide
PubChem CID164617986
Molecular FormulaC23H21F4N5O
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Name2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F
InChIInChI=1S/C23H21F4N5O/c24-14-3-4-15-18(11-14)32(21(33)22(15)7-8-22)12-19-30-16-10-13(20(28)29)2-5-17(16)31(19)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12H2,(H3,28,29)
InChIKeyIUNZGXGVPQEGFJ-UHFFFAOYSA-N
XLogP4.38
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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2-{1-[(2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl}-1H-1,3-benzodiazole-4-carboxamide
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2-Pyrrolidinecarboxamide,N-[1,1'-biphenyl]-2-yl-1-[3-(1-methyl-1H-benzimidazol-2-yl)-1-oxopropyl]-,(2S)-
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1'-[[5-(Aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 71571142
1'-[[5-(Aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
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CID 492680
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CID 22482489
1'-[[5-(Aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
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Frequently Asked Questions

What is the IUPAC name of 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide?
The IUPAC name of 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide (CID 164617986) is 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F.
What is the InChIKey of 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide?
The InChIKey is IUNZGXGVPQEGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O/c24-14-3-4-15-18(11-14)32(21(33)22(15)7-8-22)12-19-30-16-10-13(20(28)29)2-5-17(16)31(19)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12H2,(H3,28,29).
What are the key properties of 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide?
2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide has a molecular weight of 459.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide is sourced from PubChem (CID 164617986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).