N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[iodo-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide

C26H30F3IN4O2 — CID 145138213

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[iodo-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[iodo-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide (PubChem CID 145138213) has the molecular formula C26H30F3IN4O2 and a molecular weight of 614.45 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[iodo-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[iodo-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide
• PubChem CID: 145138213
• Molecular Formula: C26H30F3IN4O2
• Molecular Weight: 614.45 g/mol
• Exact Mass: 614.14
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[iodo-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2c(C)n(C(I)[C@H]3CCN(C)C(C(F)(F)F)C3)c3ccccc23)c(=O)[nH]1
• InChI: InChI=1S/C26H30F3IN4O2/c1-14-11-15(2)32-24(35)19(14)13-31-25(36)22-16(3)34(20-8-6-5-7-18(20)22)23(30)17-9-10-33(4)21(12-17)26(27,28)29/h5-8,11,17,21,23H,9-10,12-13H2,1-4H3,(H,31,36)(H,32,35)/t17-,21?,23?/m0/s1
• InChIKey: SXIWWSCIDIKOAK-HLFJOQDNSA-N
• XLogP: 5.39
• TPSA: 70.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.45
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[iodo-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[iodo-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide (CID 145138213) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[iodo-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[iodo-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[iodo-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide is Cc1cc(C)c(CNC(=O)c2c(C)n(C(I)[C@H]3CCN(C)C(C(F)(F)F)C3)c3ccccc23)c(=O)[nH]1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[iodo-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide?

The InChIKey is SXIWWSCIDIKOAK-HLFJOQDNSA-N. The full InChI is InChI=1S/C26H30F3IN4O2/c1-14-11-15(2)32-24(35)19(14)13-31-25(36)22-16(3)34(20-8-6-5-7-18(20)22)23(30)17-9-10-33(4)21(12-17)26(27,28)29/h5-8,11,17,21,23H,9-10,12-13H2,1-4H3,(H,31,36)(H,32,35)/t17-,21?,23?/m0/s1.

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[iodo-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[iodo-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide has a molecular weight of 614.45 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[iodo-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide is sourced from PubChem (CID 145138213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).