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

C25H24F3N7O2 — CID 175437724

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

3-amino-2-(1-but-2-ynylpyrrolidin-2-yl)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 175437724) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 3-amino-2-(1-but-2-ynylpyrrolidin-2-yl)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-2-(1-but-2-ynylpyrrolidin-2-yl)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
• PubChem CID: 175437724
• Molecular Formula: C25H24F3N7O2
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.19
• IUPAC Name: 3-amino-2-(1-but-2-ynylpyrrolidin-2-yl)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
• SMILES: CC#CCN1CCCC1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
• InChI: InChI=1S/C25H24F3N7O2/c1-2-3-12-34-13-4-5-18(34)23-33-20(21(22(29)36)35(23)30)15-6-8-16(9-7-15)24(37)32-19-14-17(10-11-31-19)25(26,27)28/h6-11,14,18H,4-5,12-13,30H2,1H3,(H2,29,36)(H,31,32,37)
• InChIKey: VKKSOQKGCAGYOV-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 132.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-but-2-ynylpyrrolidin-2-yl)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?

The IUPAC name of 3-amino-2-(1-but-2-ynylpyrrolidin-2-yl)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide (CID 175437724) is 3-amino-2-(1-but-2-ynylpyrrolidin-2-yl)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide.

What is the SMILES notation for 3-amino-2-(1-but-2-ynylpyrrolidin-2-yl)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?

The canonical SMILES for 3-amino-2-(1-but-2-ynylpyrrolidin-2-yl)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide is CC#CCN1CCCC1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N.

What is the InChIKey of 3-amino-2-(1-but-2-ynylpyrrolidin-2-yl)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?

The InChIKey is VKKSOQKGCAGYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-2-3-12-34-13-4-5-18(34)23-33-20(21(22(29)36)35(23)30)15-6-8-16(9-7-15)24(37)32-19-14-17(10-11-31-19)25(26,27)28/h6-11,14,18H,4-5,12-13,30H2,1H3,(H2,29,36)(H,31,32,37).

What are the key properties of 3-amino-2-(1-but-2-ynylpyrrolidin-2-yl)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?

3-amino-2-(1-but-2-ynylpyrrolidin-2-yl)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 511.51 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-(1-but-2-ynylpyrrolidin-2-yl)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 175437724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).