N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide

C₃₄H₄₆FN₉O₄S — CID 155024819

About N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide

N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (PubChem CID 155024819) has the molecular formula C₃₄H₄₆FN₉O₄S and a molecular weight of 695.87 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
• PubChem CID: 155024819
• Molecular Formula: C₃₄H₄₆FN₉O₄S
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.34
• IUPAC Name: N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
• SMILES: CC(C)n1nccc1N(C=O)[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1
• InChI: InChI=1S/C34H46FN9O4S/c1-22(2)44-29(13-14-37-44)43(21-45)31(24-9-7-5-6-8-10-24)33(47)38-27-12-11-25(19-26(27)35)23(3)30(39-32(46)28-20-36-40-49-28)34(48)42-17-15-41(4)16-18-42/h11-14,19-24,30-31H,5-10,15-18H2,1-4H3,(H,38,47)(H,39,46)/t23-,30+,31-/m0/s1
• InChIKey: NISUMUBVZZPQIH-MZXCDDGRSA-N
• XLogP: 4.07
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?

The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (CID 155024819) is N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide.

What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?

The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide is CC(C)n1nccc1N(C=O)[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1.

What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?

The InChIKey is NISUMUBVZZPQIH-MZXCDDGRSA-N. The full InChI is InChI=1S/C34H46FN9O4S/c1-22(2)44-29(13-14-37-44)43(21-45)31(24-9-7-5-6-8-10-24)33(47)38-27-12-11-25(19-26(27)35)23(3)30(39-32(46)28-20-36-40-49-28)34(48)42-17-15-41(4)16-18-42/h11-14,19-24,30-31H,5-10,15-18H2,1-4H3,(H,38,47)(H,39,46)/t23-,30+,31-/m0/s1.

What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?

N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 695.87 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 155024819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155024819 — identifiers, structure, computed properties (public domain)

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