4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile

C32H35FN8O — CID 118397095

IUPAC4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESCCc1cnc(CN2CCC(c3cc4[nH]c(C(=O)N5CCN(Cc6ccc(C#N)cc6)CC5)nc4cc3F)CC2)cn1
InChIInChI=1S/C32H35FN8O/c1-2-25-18-36-26(19-35-25)21-39-9-7-24(8-10-39)27-15-29-30(16-28(27)33)38-31(37-29)32(42)41-13-11-40(12-14-41)20-23-5-3-22(17-34)4-6-23/h3-6,15-16,18-19,24H,2,7-14,20-21H2,1H3,(H,37,38)
InChIKeyUDAWADLKQSIRRB-UHFFFAOYSA-N
MW566.69 g/mol
LogP4.26
Rot. Bonds7

About 4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 118397095) has the molecular formula C32H35FN8O and a molecular weight of 566.69 g/mol. Its IUPAC name is 4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID118397095
Molecular FormulaC32H35FN8O
Molecular Weight566.69 g/mol
Exact Mass566.29
IUPAC Name4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESCCc1cnc(CN2CCC(c3cc4[nH]c(C(=O)N5CCN(Cc6ccc(C#N)cc6)CC5)nc4cc3F)CC2)cn1
InChIInChI=1S/C32H35FN8O/c1-2-25-18-36-26(19-35-25)21-39-9-7-24(8-10-39)27-15-29-30(16-28(27)33)38-31(37-29)32(42)41-13-11-40(12-14-41)20-23-5-3-22(17-34)4-6-23/h3-6,15-16,18-19,24H,2,7-14,20-21H2,1H3,(H,37,38)
InChIKeyUDAWADLKQSIRRB-UHFFFAOYSA-N
XLogP4.26
TPSA105.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile 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 4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile (CID 118397095) is 4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile is CCc1cnc(CN2CCC(c3cc4[nH]c(C(=O)N5CCN(Cc6ccc(C#N)cc6)CC5)nc4cc3F)CC2)cn1.
What is the InChIKey of 4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is UDAWADLKQSIRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN8O/c1-2-25-18-36-26(19-35-25)21-39-9-7-24(8-10-39)27-15-29-30(16-28(27)33)38-31(37-29)32(42)41-13-11-40(12-14-41)20-23-5-3-22(17-34)4-6-23/h3-6,15-16,18-19,24H,2,7-14,20-21H2,1H3,(H,37,38).
What are the key properties of 4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 566.69 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 118397095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).