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

C25H26FN7O3 — CID 155286817

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

3-amino-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide (PubChem CID 155286817) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is 3-amino-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
• PubChem CID: 155286817
• Molecular Formula: C25H26FN7O3
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.21
• IUPAC Name: 3-amino-5-[4-[(5-fluoro-4-methyl-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(C)c(F)cn3)cc2)c(C(N)=O)n1N
• InChI: InChI=1S/C25H26FN7O3/c1-3-20(34)32-11-5-4-6-18(32)24-31-21(22(23(27)35)33(24)28)15-7-9-16(10-8-15)25(36)30-19-12-14(2)17(26)13-29-19/h3,7-10,12-13,18H,1,4-6,11,28H2,2H3,(H2,27,35)(H,29,30,36)/t18-/m0/s1
• InChIKey: CEBNPSPZRJOCNK-SFHVURJKSA-N
• XLogP: 2.70
• TPSA: 149.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	2.70
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-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?

The IUPAC name of 3-amino-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide (CID 155286817) is 3-amino-5-[4-[(5-fluoro-4-methyl-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-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?

The canonical SMILES for 3-amino-5-[4-[(5-fluoro-4-methyl-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(C)c(F)cn3)cc2)c(C(N)=O)n1N.

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

The InChIKey is CEBNPSPZRJOCNK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-3-20(34)32-11-5-4-6-18(32)24-31-21(22(23(27)35)33(24)28)15-7-9-16(10-8-15)25(36)30-19-12-14(2)17(26)13-29-19/h3,7-10,12-13,18H,1,4-6,11,28H2,2H3,(H2,27,35)(H,29,30,36)/t18-/m0/s1.

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

3-amino-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide has a molecular weight of 491.53 g/mol, XLogP of 2.70, 6 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-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 155286817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).