3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide

C25H24BrN7O3 — CID 155307300

IUPAC3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3cc(Br)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C25H24BrN7O3/c1-2-5-20(34)32-13-4-3-6-18(32)24-31-21(22(23(27)35)33(24)28)15-7-9-16(10-8-15)25(36)30-19-14-17(26)11-12-29-19/h7-12,14,18H,3-4,6,13,28H2,1H3,(H2,27,35)(H,29,30,36)
InChIKeyVZTPDURZXVRYRW-UHFFFAOYSA-N
MW550.42 g/mol
LogP2.85
Rot. Bonds5

About 3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide

3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide (PubChem CID 155307300) has the molecular formula C25H24BrN7O3 and a molecular weight of 550.42 g/mol. Its IUPAC name is 3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide
PubChem CID155307300
Molecular FormulaC25H24BrN7O3
Molecular Weight550.42 g/mol
Exact Mass549.11
IUPAC Name3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3cc(Br)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C25H24BrN7O3/c1-2-5-20(34)32-13-4-3-6-18(32)24-31-21(22(23(27)35)33(24)28)15-7-9-16(10-8-15)25(36)30-19-14-17(26)11-12-29-19/h7-12,14,18H,3-4,6,13,28H2,1H3,(H2,27,35)(H,29,30,36)
InChIKeyVZTPDURZXVRYRW-UHFFFAOYSA-N
XLogP2.85
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.42
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307273
(2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid
CID 175072796
3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307725
3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307208
3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307428
3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 175075466
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-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307455
3-amino-5-[4-[(4-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-1-ynylpiperidin-2-yl]imidazole-4-carboxamide
CID 175072662
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-2-enoylpiperidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307452

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide?
The IUPAC name of 3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide (CID 155307300) is 3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide?
The canonical SMILES for 3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide is CC#CC(=O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3cc(Br)ccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide?
The InChIKey is VZTPDURZXVRYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN7O3/c1-2-5-20(34)32-13-4-3-6-18(32)24-31-21(22(23(27)35)33(24)28)15-7-9-16(10-8-15)25(36)30-19-14-17(26)11-12-29-19/h7-12,14,18H,3-4,6,13,28H2,1H3,(H2,27,35)(H,29,30,36).
What are the key properties of 3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide?
3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide has a molecular weight of 550.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide is sourced from PubChem (CID 155307300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).