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

C26H24F3N7O3 — CID 155286892

IUPAC3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C26H24F3N7O3/c1-2-5-20(37)35-13-4-3-6-18(35)24-34-21(22(23(30)38)36(24)31)15-7-9-16(10-8-15)25(39)33-19-14-17(11-12-32-19)26(27,28)29/h7-12,14,18H,3-4,6,13,31H2,1H3,(H2,30,38)(H,32,33,39)/t18-/m0/s1
InChIKeyUGPLVKHFTDOSOG-SFHVURJKSA-N
MW539.52 g/mol
LogP3.11
Rot. Bonds5

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

3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 155286892) has the molecular formula C26H24F3N7O3 and a molecular weight of 539.52 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
PubChem CID155286892
Molecular FormulaC26H24F3N7O3
Molecular Weight539.52 g/mol
Exact Mass539.19
IUPAC Name3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C26H24F3N7O3/c1-2-5-20(37)35-13-4-3-6-18(35)24-34-21(22(23(30)38)36(24)31)15-7-9-16(10-8-15)25(39)33-19-14-17(11-12-32-19)26(27,28)29/h7-12,14,18H,3-4,6,13,31H2,1H3,(H2,30,38)(H,32,33,39)/t18-/m0/s1
InChIKeyUGPLVKHFTDOSOG-SFHVURJKSA-N
XLogP3.11
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.52
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide (CID 155286892) is 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
The InChIKey is UGPLVKHFTDOSOG-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24F3N7O3/c1-2-5-20(37)35-13-4-3-6-18(35)24-34-21(22(23(30)38)36(24)31)15-7-9-16(10-8-15)25(39)33-19-14-17(11-12-32-19)26(27,28)29/h7-12,14,18H,3-4,6,13,31H2,1H3,(H2,30,38)(H,32,33,39)/t18-/m0/s1.
What are the key properties of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 539.52 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155286892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).