4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

C29H27F3N6O2S — CID 44526430

IUPAC4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(c6cnccn6)CC5)cc4)s3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N6S.C2HF3O2/c1-19-3-2-4-22-26(19)31-27(30-22)24-10-9-23(34-24)21-7-5-20(6-8-21)18-32-13-15-33(16-14-32)25-17-28-11-12-29-25;3-2(4,5)1(6)7/h2-12,17H,13-16,18H2,1H3,(H,30,31);(H,6,7)
InChIKeyNMKNIJPTGGARPS-UHFFFAOYSA-N
MW580.64 g/mol
LogP6.01
Rot. Bonds5

About 4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44526430) has the molecular formula C29H27F3N6O2S and a molecular weight of 580.64 g/mol. Its IUPAC name is 4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID44526430
Molecular FormulaC29H27F3N6O2S
Molecular Weight580.64 g/mol
Exact Mass580.19
IUPAC Name4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(c6cnccn6)CC5)cc4)s3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N6S.C2HF3O2/c1-19-3-2-4-22-26(19)31-27(30-22)24-10-9-23(34-24)21-7-5-20(6-8-21)18-32-13-15-33(16-14-32)25-17-28-11-12-29-25;3-2(4,5)1(6)7/h2-12,17H,13-16,18H2,1H3,(H,30,31);(H,6,7)
InChIKeyNMKNIJPTGGARPS-UHFFFAOYSA-N
XLogP6.01
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44526430) is 4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(c6cnccn6)CC5)cc4)s3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is NMKNIJPTGGARPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6S.C2HF3O2/c1-19-3-2-4-22-26(19)31-27(30-22)24-10-9-23(34-24)21-7-5-20(6-8-21)18-32-13-15-33(16-14-32)25-17-28-11-12-29-25;3-2(4,5)1(6)7/h2-12,17H,13-16,18H2,1H3,(H,30,31);(H,6,7).
What are the key properties of 4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 580.64 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).