N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide

C35H34FN7O5S2 — CID 165375882

About N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide

N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide (PubChem CID 165375882) has the molecular formula C35H34FN7O5S2 and a molecular weight of 717.85 g/mol. Its IUPAC name is N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide
• PubChem CID: 165375882
• Molecular Formula: C35H34FN7O5S2
• Molecular Weight: 717.85 g/mol
• Exact Mass: 717.22
• IUPAC Name: N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide
• SMILES: [2H]C1([2H])[C@H](C(=O)Nc2ccc(CNC(=O)c3ccc(N4CCN(C(=O)CCSSc5ccc([N+](=O)[O-])cn5)CC4)cc3)c(F)c2)[C@H]1c1cccnc1
• InChI: InChI=1S/C35H34FN7O5S2/c36-31-18-26(40-35(46)30-19-29(30)24-2-1-12-37-20-24)6-3-25(31)21-39-34(45)23-4-7-27(8-5-23)41-13-15-42(16-14-41)33(44)11-17-49-50-32-10-9-28(22-38-32)43(47)48/h1-10,12,18,20,22,29-30H,11,13-17,19,21H2,(H,39,45)(H,40,46)/t29-,30+/m1/s1/i19D2
• InChIKey: TYOAAYSBFGTLLR-QGMXSRNISA-N
• XLogP: 5.68
• TPSA: 150.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.85
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide (CID 165375882) is N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide is [2H]C1([2H])[C@H](C(=O)Nc2ccc(CNC(=O)c3ccc(N4CCN(C(=O)CCSSc5ccc([N+](=O)[O-])cn5)CC4)cc3)c(F)c2)[C@H]1c1cccnc1.

What is the InChIKey of N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide?

The InChIKey is TYOAAYSBFGTLLR-QGMXSRNISA-N. The full InChI is InChI=1S/C35H34FN7O5S2/c36-31-18-26(40-35(46)30-19-29(30)24-2-1-12-37-20-24)6-3-25(31)21-39-34(45)23-4-7-27(8-5-23)41-13-15-42(16-14-41)33(44)11-17-49-50-32-10-9-28(22-38-32)43(47)48/h1-10,12,18,20,22,29-30H,11,13-17,19,21H2,(H,39,45)(H,40,46)/t29-,30+/m1/s1/i19D2.

What are the key properties of N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide?

N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide has a molecular weight of 717.85 g/mol, XLogP of 5.68, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 165375882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).