3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide

C30H28FN7O3 — CID 155307316

About 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide

3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide (PubChem CID 155307316) has the molecular formula C30H28FN7O3 and a molecular weight of 553.60 g/mol. Its IUPAC name is 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
• PubChem CID: 155307316
• Molecular Formula: C30H28FN7O3
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.22
• IUPAC Name: 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
• SMILES: C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccn3)cc2)c(C(N)=O)n1N
• InChI: InChI=1S/C30H28FN7O3/c1-2-25(39)37-16-4-3-5-23(37)29-36-26(27(28(32)40)38(29)33)19-6-8-20(9-7-19)30(41)35-24-17-21(14-15-34-24)18-10-12-22(31)13-11-18/h2,6-15,17,23H,1,3-5,16,33H2,(H2,32,40)(H,34,35,41)/t23-/m0/s1
• InChIKey: JNXAHUQUDHQPOY-QHCPKHFHSA-N
• XLogP: 4.06
• 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	553.60
LogP ≤ 5	4.06
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-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?

The IUPAC name of 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide (CID 155307316) is 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide.

What is the SMILES notation for 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?

The canonical SMILES for 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccn3)cc2)c(C(N)=O)n1N.

What is the InChIKey of 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?

The InChIKey is JNXAHUQUDHQPOY-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H28FN7O3/c1-2-25(39)37-16-4-3-5-23(37)29-36-26(27(28(32)40)38(29)33)19-6-8-20(9-7-19)30(41)35-24-17-21(14-15-34-24)18-10-12-22(31)13-11-18/h2,6-15,17,23H,1,3-5,16,33H2,(H2,32,40)(H,34,35,41)/t23-/m0/s1.

What are the key properties of 3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?

3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide has a molecular weight of 553.60 g/mol, XLogP of 4.06, 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-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 155307316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).