1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

C24H23F3N4O2S — CID 44526382

IUPAC1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCN(Cc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4S.C2HF3O2/c23-18-8-9-26(13-18)12-15-4-3-5-16(10-15)17-11-21(27-14-17)22-24-19-6-1-2-7-20(19)25-22;3-2(4,5)1(6)7/h1-7,10-11,14,18H,8-9,12-13,23H2,(H,24,25);(H,6,7)
InChIKeyGKESNFSJOSGOBT-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.12
Rot. Bonds4

About 1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 44526382) has the molecular formula C24H23F3N4O2S and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID44526382
Molecular FormulaC24H23F3N4O2S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCN(Cc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4S.C2HF3O2/c23-18-8-9-26(13-18)12-15-4-3-5-16(10-15)17-11-21(27-14-17)22-24-19-6-1-2-7-20(19)25-22;3-2(4,5)1(6)7/h1-7,10-11,14,18H,8-9,12-13,23H2,(H,24,25);(H,6,7)
InChIKeyGKESNFSJOSGOBT-UHFFFAOYSA-N
XLogP5.12
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 44526382) is 1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is NC1CCN(Cc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GKESNFSJOSGOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4S.C2HF3O2/c23-18-8-9-26(13-18)12-15-4-3-5-16(10-15)17-11-21(27-14-17)22-24-19-6-1-2-7-20(19)25-22;3-2(4,5)1(6)7/h1-7,10-11,14,18H,8-9,12-13,23H2,(H,24,25);(H,6,7).
What are the key properties of 1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 488.54 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).