N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide

C40H52F7N5O3Si — CID 175031817

About N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide

N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide (PubChem CID 175031817) has the molecular formula C40H52F7N5O3Si and a molecular weight of 811.96 g/mol. Its IUPAC name is N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide
• PubChem CID: 175031817
• Molecular Formula: C40H52F7N5O3Si
• Molecular Weight: 811.96 g/mol
• Exact Mass: 811.37
• IUPAC Name: N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2c(NC(=O)c3cnc(OCC[Si](C)(C)C)cc3C(F)(F)F)c(F)c(-c3ccc(F)cc3F)c(F)c2C(=O)NC(C)(C)CC(C)(C)C)C[C@H](C)N1C
• InChI: InChI=1S/C40H52F7N5O3Si/c1-22-19-52(20-23(2)51(22)8)35-31(37(54)50-39(6,7)21-38(3,4)5)32(43)30(25-13-12-24(41)16-28(25)42)33(44)34(35)49-36(53)26-18-48-29(17-27(26)40(45,46)47)55-14-15-56(9,10)11/h12-13,16-18,22-23H,14-15,19-21H2,1-11H3,(H,49,53)(H,50,54)/t22-,23+
• InChIKey: DUGLWNKAUQIOGT-ZRZAMGCNSA-N
• XLogP: 9.77
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.96
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide?

The IUPAC name of N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide (CID 175031817) is N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide?

The canonical SMILES for N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide is C[C@@H]1CN(c2c(NC(=O)c3cnc(OCC[Si](C)(C)C)cc3C(F)(F)F)c(F)c(-c3ccc(F)cc3F)c(F)c2C(=O)NC(C)(C)CC(C)(C)C)C[C@H](C)N1C.

What is the InChIKey of N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide?

The InChIKey is DUGLWNKAUQIOGT-ZRZAMGCNSA-N. The full InChI is InChI=1S/C40H52F7N5O3Si/c1-22-19-52(20-23(2)51(22)8)35-31(37(54)50-39(6,7)21-38(3,4)5)32(43)30(25-13-12-24(41)16-28(25)42)33(44)34(35)49-36(53)26-18-48-29(17-27(26)40(45,46)47)55-14-15-56(9,10)11/h12-13,16-18,22-23H,14-15,19-21H2,1-11H3,(H,49,53)(H,50,54)/t22-,23+.

What are the key properties of N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide?

N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide has a molecular weight of 811.96 g/mol, XLogP of 9.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 175031817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).