N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide

C49H56FN7O7S2 — CID 172947064

About N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide

N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide (PubChem CID 172947064) has the molecular formula C49H56FN7O7S2 and a molecular weight of 938.16 g/mol. Its IUPAC name is N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide
• PubChem CID: 172947064
• Molecular Formula: C49H56FN7O7S2
• Molecular Weight: 938.16 g/mol
• Exact Mass: 937.37
• IUPAC Name: N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide
• SMILES: CC(=O)CCCOc1ccc2c(c1)OCC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(NC(=O)C4CC4c4cccnc4)cc3F)cc2)CC1
• InChI: InChI=1S/C49H56FN7O7S2/c1-32(58)6-5-23-63-38-14-15-39-43(16-24-64-44(39)27-38)54-55-45(59)29-49(2,3)66-65-25-17-46(60)57-21-19-56(20-22-57)37-12-9-33(10-13-37)47(61)52-31-35-8-11-36(26-42(35)50)53-48(62)41-28-40(41)34-7-4-18-51-30-34/h4,7-15,18,26-27,30,40-41H,5-6,16-17,19-25,28-29,31H2,1-3H3,(H,52,61)(H,53,62)(H,55,59)/b54-43+
• InChIKey: RAOUREHEZQIDGR-WPSPPNLCSA-N
• XLogP: 7.53
• TPSA: 171.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.16
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide (CID 172947064) is N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide is CC(=O)CCCOc1ccc2c(c1)OCC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(NC(=O)C4CC4c4cccnc4)cc3F)cc2)CC1.

What is the InChIKey of N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide?

The InChIKey is RAOUREHEZQIDGR-WPSPPNLCSA-N. The full InChI is InChI=1S/C49H56FN7O7S2/c1-32(58)6-5-23-63-38-14-15-39-43(16-24-64-44(39)27-38)54-55-45(59)29-49(2,3)66-65-25-17-46(60)57-21-19-56(20-22-57)37-12-9-33(10-13-37)47(61)52-31-35-8-11-36(26-42(35)50)53-48(62)41-28-40(41)34-7-4-18-51-30-34/h4,7-15,18,26-27,30,40-41H,5-6,16-17,19-25,28-29,31H2,1-3H3,(H,52,61)(H,53,62)(H,55,59)/b54-43+.

What are the key properties of N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide?

N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide has a molecular weight of 938.16 g/mol, XLogP of 7.53, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 172947064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).