1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one

C23H22F4N4O — CID 164623280

IUPAC1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
SMILESNCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3cccc(F)c31)n2CCCC(F)(F)F
InChIInChI=1S/C23H22F4N4O/c24-16-4-1-3-15-20(16)31(21(32)22(15)8-9-22)13-19-29-17-11-14(12-28)5-6-18(17)30(19)10-2-7-23(25,26)27/h1,3-6,11H,2,7-10,12-13,28H2
InChIKeyPORDHBWBLGHPQW-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.55
Rot. Bonds6

About 1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one

1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 164623280) has the molecular formula C23H22F4N4O and a molecular weight of 446.45 g/mol. Its IUPAC name is 1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID164623280
Molecular FormulaC23H22F4N4O
Molecular Weight446.45 g/mol
Exact Mass446.17
IUPAC Name1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
SMILESNCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3cccc(F)c31)n2CCCC(F)(F)F
InChIInChI=1S/C23H22F4N4O/c24-16-4-1-3-15-20(16)31(21(32)22(15)8-9-22)13-19-29-17-11-14(12-28)5-6-18(17)30(19)10-2-7-23(25,26)27/h1,3-6,11H,2,7-10,12-13,28H2
InChIKeyPORDHBWBLGHPQW-UHFFFAOYSA-N
XLogP4.55
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Sisunatovir
CID 132016492
Tanogitran
CID 9826322
Benzenecarboximidamide, 4-(((1-methyl-5-(1-(1-pyrrolidinylcarbonyl)cyclopropyl)-1H-benzimidazol-2-yl)methyl)amino)-
CID 9953722
2-Pyrrolidinecarboxamide,N-[1,1'-biphenyl]-2-yl-1-[3-(1-methyl-1H-benzimidazol-2-yl)-1-oxopropyl]-,(2S)-
CID 44454877
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
CID 132016497
1'-[[5-(Aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one
CID 132016505
2-([1,1'-Biphenyl]-4-yl)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-N-methyl-1H-benzo[d]imidazole-6-carboxamide
CID 74767926
2-[(6'-Fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide
CID 164617986
1'-[[5-(Aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
CID 164624741
1-[[5-(Aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one
CID 164625740
1'-[[5-(Aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
CID 164625830

Frequently Asked Questions

What is the IUPAC name of 1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of 1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (CID 164623280) is 1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for 1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3cccc(F)c31)n2CCCC(F)(F)F.
What is the InChIKey of 1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is PORDHBWBLGHPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O/c24-16-4-1-3-15-20(16)31(21(32)22(15)8-9-22)13-19-29-17-11-14(12-28)5-6-18(17)30(19)10-2-7-23(25,26)27/h1,3-6,11H,2,7-10,12-13,28H2.
What are the key properties of 1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 446.45 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-7'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 164623280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).