N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide

C39H45F3N8O4S — CID 155056109

About N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide

N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (PubChem CID 155056109) has the molecular formula C39H45F3N8O4S and a molecular weight of 778.90 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]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-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
• PubChem CID: 155056109
• Molecular Formula: C39H45F3N8O4S
• Molecular Weight: 778.90 g/mol
• Exact Mass: 778.32
• IUPAC Name: N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
• SMILES: C=C1C[C@@](C)(CC)CC[C@@H]1[C@H](NC(=O)C(F)(F)c1cccc(C#N)c1)C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F
• InChI: InChI=1S/C39H45F3N8O4S/c1-6-38(4)13-12-28(23(2)20-38)33(47-37(54)39(41,42)27-9-7-8-25(18-27)21-43)35(52)45-30-11-10-26(19-29(30)40)24(3)32(46-34(51)31-22-44-48-55-31)36(53)50-16-14-49(5)15-17-50/h7-11,18-19,22,24,28,32-33H,2,6,12-17,20H2,1,3-5H3,(H,45,52)(H,46,51)(H,47,54)/t24-,28-,32+,33-,38-/m0/s1
• InChIKey: PHXFMJZGNBUFNC-DNJIXJFNSA-N
• XLogP: 5.21
• TPSA: 160.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.90
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]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-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (CID 155056109) is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]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-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]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-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide is C=C1C[C@@](C)(CC)CC[C@@H]1[C@H](NC(=O)C(F)(F)c1cccc(C#N)c1)C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F.

What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?

The InChIKey is PHXFMJZGNBUFNC-DNJIXJFNSA-N. The full InChI is InChI=1S/C39H45F3N8O4S/c1-6-38(4)13-12-28(23(2)20-38)33(47-37(54)39(41,42)27-9-7-8-25(18-27)21-43)35(52)45-30-11-10-26(19-29(30)40)24(3)32(46-34(51)31-22-44-48-55-31)36(53)50-16-14-49(5)15-17-50/h7-11,18-19,22,24,28,32-33H,2,6,12-17,20H2,1,3-5H3,(H,45,52)(H,46,51)(H,47,54)/t24-,28-,32+,33-,38-/m0/s1.

What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?

N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 778.90 g/mol, XLogP of 5.21, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[(1S,4S)-4-ethyl-4-methyl-2-methylidenecyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 155056109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).