N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide

C₂₉H₃₃F₃N₈O₅S — CID 155056000

About N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide

N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide (PubChem CID 155056000) has the molecular formula C₂₉H₃₃F₃N₈O₅S and a molecular weight of 662.70 g/mol. Its IUPAC name is N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide
• PubChem CID: 155056000
• Molecular Formula: C₂₉H₃₃F₃N₈O₅S
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.22
• IUPAC Name: N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide
• SMILES: COc1ccc(C(F)(F)C(=O)NC(C)(C)C(=O)Nc2ccc(C[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)cn1
• InChI: InChI=1S/C29H33F3N8O5S/c1-28(2,37-27(44)29(31,32)18-6-8-23(45-4)33-15-18)26(43)36-20-7-5-17(13-19(20)30)14-21(35-24(41)22-16-34-38-46-22)25(42)40-11-9-39(3)10-12-40/h5-8,13,15-16,21H,9-12,14H2,1-4H3,(H,35,41)(H,36,43)(H,37,44)/t21-/m1/s1
• InChIKey: YCEYMDVUBZJTBB-OAQYLSRUSA-N
• XLogP: 1.82
• TPSA: 158.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.70
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide?

The IUPAC name of N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide (CID 155056000) is N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide.

What is the SMILES notation for N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide?

The canonical SMILES for N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide is COc1ccc(C(F)(F)C(=O)NC(C)(C)C(=O)Nc2ccc(C[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)cn1.

What is the InChIKey of N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide?

The InChIKey is YCEYMDVUBZJTBB-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33F3N8O5S/c1-28(2,37-27(44)29(31,32)18-6-8-23(45-4)33-15-18)26(43)36-20-7-5-17(13-19(20)30)14-21(35-24(41)22-16-34-38-46-22)25(42)40-11-9-39(3)10-12-40/h5-8,13,15-16,21H,9-12,14H2,1-4H3,(H,35,41)(H,36,43)(H,37,44)/t21-/m1/s1.

What are the key properties of N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide?

N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 662.70 g/mol, XLogP of 1.82, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 155056000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155056000 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.