7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide

C25H33N9O2 — CID 144617569

IUPAC7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide
SMILESCNC(=O)CCCCCC(NC(=O)CN1C=CNN1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1
InChIInChI=1S/C25H33N9O2/c1-26-23(35)7-5-3-4-6-21(29-24(36)17-34-15-13-28-32-34)25-27-16-22(30-25)19-10-8-18(9-11-19)20-12-14-33(2)31-20/h8-16,21,28,32H,3-7,17H2,1-2H3,(H,26,35)(H,27,30)(H,29,36)
InChIKeyBFLSLRWYTUYCOW-UHFFFAOYSA-N
MW491.60 g/mol
LogP2.13
Rot. Bonds12

About 7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide

7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide (PubChem CID 144617569) has the molecular formula C25H33N9O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide.

Molecular Properties

Compound Name7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide
PubChem CID144617569
Molecular FormulaC25H33N9O2
Molecular Weight491.60 g/mol
Exact Mass491.28
IUPAC Name7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide
SMILESCNC(=O)CCCCCC(NC(=O)CN1C=CNN1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1
InChIInChI=1S/C25H33N9O2/c1-26-23(35)7-5-3-4-6-21(29-24(36)17-34-15-13-28-32-34)25-27-16-22(30-25)19-10-8-18(9-11-19)20-12-14-33(2)31-20/h8-16,21,28,32H,3-7,17H2,1-2H3,(H,26,35)(H,27,30)(H,29,36)
InChIKeyBFLSLRWYTUYCOW-UHFFFAOYSA-N
XLogP2.13
TPSA132.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide
CID 90149306
N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide
CID 118453179
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221664
2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide
CID 158712798
N-[7-(methylamino)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 118453227
N-[7-(methylamino)-1-[5-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 118453204
1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide
CID 118453130
5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide
CID 90149122
1-methyl-N-[(1R)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]pyrazole-4-carboxamide
CID 118458668
7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
CID 118453129
N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide
CID 118453118
N-[7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-4-(tetrazol-1-yl)benzamide
CID 118453184

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide?
The IUPAC name of 7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide (CID 144617569) is 7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide.
What is the SMILES notation for 7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide?
The canonical SMILES for 7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide is CNC(=O)CCCCCC(NC(=O)CN1C=CNN1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1.
What is the InChIKey of 7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide?
The InChIKey is BFLSLRWYTUYCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O2/c1-26-23(35)7-5-3-4-6-21(29-24(36)17-34-15-13-28-32-34)25-27-16-22(30-25)19-10-8-18(9-11-19)20-12-14-33(2)31-20/h8-16,21,28,32H,3-7,17H2,1-2H3,(H,26,35)(H,27,30)(H,29,36).
What are the key properties of 7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide?
7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide has a molecular weight of 491.60 g/mol, XLogP of 2.13, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide is sourced from PubChem (CID 144617569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).