[2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate

C27H26F4N4O5 — CID 162758727

About [2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate

[2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate (PubChem CID 162758727) has the molecular formula C27H26F4N4O5 and a molecular weight of 562.52 g/mol. Its IUPAC name is [2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate
• PubChem CID: 162758727
• Molecular Formula: C27H26F4N4O5
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.18
• IUPAC Name: [2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate
• SMILES: CCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)NN(C)C(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C27H26F4N4O5/c1-5-22(36)40-25-21(39-4)6-7-32-23(25)27(38)33-14(2)26(37)34-35(3)24(15-8-17(28)12-18(29)9-15)16-10-19(30)13-20(31)11-16/h6-14,24H,5H2,1-4H3,(H,33,38)(H,34,37)/t14-/m0/s1
• InChIKey: RDHDPZWUIWTZIY-AWEZNQCLSA-N
• XLogP: 3.83
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate?

The IUPAC name of [2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate (CID 162758727) is [2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate.

What is the SMILES notation for [2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate?

The canonical SMILES for [2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate is CCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)NN(C)C(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1.

What is the InChIKey of [2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate?

The InChIKey is RDHDPZWUIWTZIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H26F4N4O5/c1-5-22(36)40-25-21(39-4)6-7-32-23(25)27(38)33-14(2)26(37)34-35(3)24(15-8-17(28)12-18(29)9-15)16-10-19(30)13-20(31)11-16/h6-14,24H,5H2,1-4H3,(H,33,38)(H,34,37)/t14-/m0/s1.

What are the key properties of [2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate?

[2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate has a molecular weight of 562.52 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[2-[bis(3,5-difluorophenyl)methyl]-2-methylhydrazinyl]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate is sourced from PubChem (CID 162758727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).