(2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide

C23H33F2N5O2 — CID 89045105

About (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide

(2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide (PubChem CID 89045105) has the molecular formula C23H33F2N5O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide
• PubChem CID: 89045105
• Molecular Formula: C23H33F2N5O2
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.26
• IUPAC Name: (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide
• SMILES: CCN1CCC(NC(=O)N[C@H](C(=O)NC)C(C)(C)C)=C(/C(=N/C)c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C23H33F2N5O2/c1-7-30-11-10-18(28-22(32)29-20(21(31)27-6)23(2,3)4)15(13-30)19(26-5)14-8-9-16(24)17(25)12-14/h8-9,12,20H,7,10-11,13H2,1-6H3,(H,27,31)(H2,28,29,32)/b26-19+/t20-/m1/s1
• InChIKey: JTKHSKVJKQXIMY-KHKYUJEISA-N
• XLogP: 2.82
• TPSA: 85.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide?

The IUPAC name of (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide (CID 89045105) is (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide.

What is the SMILES notation for (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide?

The canonical SMILES for (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide is CCN1CCC(NC(=O)N[C@H](C(=O)NC)C(C)(C)C)=C(/C(=N/C)c2ccc(F)c(F)c2)C1.

What is the InChIKey of (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide?

The InChIKey is JTKHSKVJKQXIMY-KHKYUJEISA-N. The full InChI is InChI=1S/C23H33F2N5O2/c1-7-30-11-10-18(28-22(32)29-20(21(31)27-6)23(2,3)4)15(13-30)19(26-5)14-8-9-16(24)17(25)12-14/h8-9,12,20H,7,10-11,13H2,1-6H3,(H,27,31)(H2,28,29,32)/b26-19+/t20-/m1/s1.

What are the key properties of (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide?

(2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide has a molecular weight of 449.55 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 89045105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).