3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide

C31H31N7O3 — CID 175437749

About 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide

3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide (PubChem CID 175437749) has the molecular formula C31H31N7O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide
• PubChem CID: 175437749
• Molecular Formula: C31H31N7O3
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.25
• IUPAC Name: 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide
• SMILES: C=C(C(=O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3ccc(C)cn3)cc2)c(C(N)=O)n1N)c1ccccc1
• InChI: InChI=1S/C31H31N7O3/c1-19-11-16-25(34-18-19)35-30(40)23-14-12-22(13-15-23)26-27(28(32)39)38(33)29(36-26)24-10-6-7-17-37(24)31(41)20(2)21-8-4-3-5-9-21/h3-5,8-9,11-16,18,24H,2,6-7,10,17,33H2,1H3,(H2,32,39)(H,34,35,40)
• InChIKey: UBGJJCVYJCJAQP-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 149.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide?

The IUPAC name of 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide (CID 175437749) is 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide.

What is the SMILES notation for 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide?

The canonical SMILES for 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide is C=C(C(=O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3ccc(C)cn3)cc2)c(C(N)=O)n1N)c1ccccc1.

What is the InChIKey of 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide?

The InChIKey is UBGJJCVYJCJAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3/c1-19-11-16-25(34-18-19)35-30(40)23-14-12-22(13-15-23)26-27(28(32)39)38(33)29(36-26)24-10-6-7-17-37(24)31(41)20(2)21-8-4-3-5-9-21/h3-5,8-9,11-16,18,24H,2,6-7,10,17,33H2,1H3,(H2,32,39)(H,34,35,40).

What are the key properties of 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide?

3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide has a molecular weight of 549.64 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 175437749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).