2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide

C26H33N9O3 — CID 141718375

IUPAC2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide
SMILESCCN1C(=CC(=N1)C)C(=O)NCCCCN2C3=C(C=C(C=C3)C(=O)N)N=C2NC(=O)C4=CC(=NN4CC)C
InChIInChI=1S/C26H33N9O3/c1-5-34-21(13-16(3)31-34)24(37)28-11-7-8-12-33-20-10-9-18(23(27)36)15-19(20)29-26(33)30-25(38)22-14-17(4)32-35(22)6-2/h9-10,13-15H,5-8,11-12H2,1-4H3,(H2,27,36)(H,28,37)(H,29,30,38)
InChIKeyFNHVALOQCAKXKR-UHFFFAOYSA-N
MW519.60 g/mol
LogP1.80
Rot. Bonds11

About 2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide

2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide (PubChem CID 141718375) has the molecular formula C26H33N9O3 and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide
PubChem CID141718375
Molecular FormulaC26H33N9O3
Molecular Weight519.60 g/mol
Exact Mass519.27
IUPAC Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide
SMILESCCN1C(=CC(=N1)C)C(=O)NCCCCN2C3=C(C=C(C=C3)C(=O)N)N=C2NC(=O)C4=CC(=NN4CC)C
InChIInChI=1S/C26H33N9O3/c1-5-34-21(13-16(3)31-34)24(37)28-11-7-8-12-33-20-10-9-18(23(27)36)15-19(20)29-26(33)30-25(38)22-14-17(4)32-35(22)6-2/h9-10,13-15H,5-8,11-12H2,1-4H3,(H2,27,36)(H,28,37)(H,29,30,38)
InChIKeyFNHVALOQCAKXKR-UHFFFAOYSA-N
XLogP1.80
TPSA155.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity845

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bms-911543
CID 50922691
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-methyl-1H-pyrazole-5-carboxamide
CID 23644671
2-[6-(diethylamino)pyridin-3-yl]-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
CID 138466007
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(1H-imidazol-1-ylmethyl)-1H-pyrazole-5-carboxamide
CID 23646202
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(1H-1,2,3-triazol-1-ylmethyl)-1H-pyrazole-5-carboxamide
CID 23646204
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-pyrazole-5-carboxamide
CID 23646205
STING agonist 2
CID 132000066
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrazole-5-carboxamide
CID 23646203
1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[(1-propylpyrazol-3-yl)methyl]pyrazole-4,5-dicarboxamide
CID 67388460
N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(1,2,4-triazol-1-ylmethyl)pyrazole-5-carboxamide
CID 44395404
1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-methyl-1H-benzo[d]imidazole-5-carboxamide
CID 10195094
1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-ethyl-1H-benzo[d]imidazole-5-carboxamide
CID 10217158

Frequently Asked Questions

What is the IUPAC name of 2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide (CID 141718375) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide is CCN1C(=CC(=N1)C)C(=O)NCCCCN2C3=C(C=C(C=C3)C(=O)N)N=C2NC(=O)C4=CC(=NN4CC)C.
What is the InChIKey of 2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide?
The InChIKey is FNHVALOQCAKXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O3/c1-5-34-21(13-16(3)31-34)24(37)28-11-7-8-12-33-20-10-9-18(23(27)36)15-19(20)29-26(33)30-25(38)22-14-17(4)32-35(22)6-2/h9-10,13-15H,5-8,11-12H2,1-4H3,(H2,27,36)(H,28,37)(H,29,30,38).
What are the key properties of 2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide?
2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 1.80, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 141718375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).