4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide

C26H25N7O2 — CID 155373033

IUPAC4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide
SMILESC#Cn1c([C@@H]2CCCN2C(=O)C=C)nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c1/C(N)=N/C
InChIInChI=1S/C26H25N7O2/c1-4-21(34)33-16-8-9-19(33)25-31-22(23(24(27)28-3)32(25)5-2)17-11-13-18(14-12-17)26(35)30-20-10-6-7-15-29-20/h2,4,6-7,10-15,19H,1,8-9,16H2,3H3,(H2,27,28)(H,29,30,35)/t19-/m0/s1
InChIKeyUQABCEHXCCCHPF-IBGZPJMESA-N
MW467.53 g/mol
LogP2.82
Rot. Bonds6

About 4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide

4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide (PubChem CID 155373033) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide
PubChem CID155373033
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide
SMILESC#Cn1c([C@@H]2CCCN2C(=O)C=C)nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c1/C(N)=N/C
InChIInChI=1S/C26H25N7O2/c1-4-21(34)33-16-8-9-19(33)25-31-22(23(24(27)28-3)32(25)5-2)17-11-13-18(14-12-17)26(35)30-20-10-6-7-15-29-20/h2,4,6-7,10-15,19H,1,8-9,16H2,3H3,(H2,27,28)(H,29,30,35)/t19-/m0/s1
InChIKeyUQABCEHXCCCHPF-IBGZPJMESA-N
XLogP2.82
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(1-prop-2-enoylpiperidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307452
4-[5,8-dimethyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 135338374
3-amino-2-(1-prop-2-ynoylpyrrolidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307673
3-amino-2-[1-(3-methylbut-2-enoyl)piperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307263
3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307208
3-amino-2-[1-[(E)-pent-2-enoyl]pyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307200
3-amino-2-[1-[(E)-pent-2-enoyl]piperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307463
3-amino-2-(1-pent-2-enoylpiperidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 175073042
3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide
CID 155286825
4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 139465830
3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide
CID 155307277
3-amino-2-(1-prop-1-ynylpyrrolidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 175077414

Frequently Asked Questions

What is the IUPAC name of 4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide (CID 155373033) is 4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide is C#Cn1c([C@@H]2CCCN2C(=O)C=C)nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c1/C(N)=N/C.
What is the InChIKey of 4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is UQABCEHXCCCHPF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25N7O2/c1-4-21(34)33-16-8-9-19(33)25-31-22(23(24(27)28-3)32(25)5-2)17-11-13-18(14-12-17)26(35)30-20-10-6-7-15-29-20/h2,4,6-7,10-15,19H,1,8-9,16H2,3H3,(H2,27,28)(H,29,30,35)/t19-/m0/s1.
What are the key properties of 4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide?
4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 467.53 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 155373033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).