N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide

C31H35F3N6O3 — CID 129279449

About N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide

N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129279449) has the molecular formula C31H35F3N6O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 129279449
• Molecular Formula: C31H35F3N6O3
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.28
• IUPAC Name: N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: [2H]c1nc(C(F)(F)F)cc(C(=O)Nc2nc3cccc(OC4CCN(C5CC5)CC4)c3n2[C@@H]2CCCCN(C(=O)C=C)C2)c1[2H]
• InChI: InChI=1S/C31H35F3N6O3/c1-2-27(41)39-15-4-3-6-22(19-39)40-28-24(7-5-8-25(28)43-23-12-16-38(17-13-23)21-9-10-21)36-30(40)37-29(42)20-11-14-35-26(18-20)31(32,33)34/h2,5,7-8,11,14,18,21-23H,1,3-4,6,9-10,12-13,15-17,19H2,(H,36,37,42)/t22-/m1/s1/i11D,14D
• InChIKey: STKWPNWDGIQLJS-CCELWVKDSA-N
• XLogP: 5.45
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
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 N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide (CID 129279449) is N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide is [2H]c1nc(C(F)(F)F)cc(C(=O)Nc2nc3cccc(OC4CCN(C5CC5)CC4)c3n2[C@@H]2CCCCN(C(=O)C=C)C2)c1[2H].

What is the InChIKey of N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is STKWPNWDGIQLJS-CCELWVKDSA-N. The full InChI is InChI=1S/C31H35F3N6O3/c1-2-27(41)39-15-4-3-6-22(19-39)40-28-24(7-5-8-25(28)43-23-12-16-38(17-13-23)21-9-10-21)36-30(40)37-29(42)20-11-14-35-26(18-20)31(32,33)34/h2,5,7-8,11,14,18,21-23H,1,3-4,6,9-10,12-13,15-17,19H2,(H,36,37,42)/t22-/m1/s1/i11D,14D.

What are the key properties of N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide?

N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 598.67 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129279449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).