(2S,4R)-N-[[2-[2-[[2-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]amino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C63H84F3N13O7S — CID 171627676

About (2S,4R)-N-[[2-[2-[[2-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]amino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[2-[[2-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]amino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 171627676) has the molecular formula C63H84F3N13O7S and a molecular weight of 1224.51 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[[2-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]amino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-[2-[[2-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]amino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 171627676
• Molecular Formula: C63H84F3N13O7S
• Molecular Weight: 1224.51 g/mol
• Exact Mass: 1223.63
• IUPAC Name: (2S,4R)-N-[[2-[2-[[2-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]amino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCNC(=O)CN2CC[C@]3(CCN(c4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)C3)C2)c1
• InChI: InChI=1S/C63H84F3N13O7S/c1-40-54(87-39-71-40)41-7-8-42(30-68-56(83)48-27-44(80)32-79(48)57(84)55(59(2,3)4)72-58(85)63(66)9-10-63)49(26-41)86-24-17-67-52(81)33-75-20-13-61(35-75)14-21-77(36-61)51-29-50(69-38-70-51)76-22-15-62(16-23-76)37-78(34-53(82)73-62)47-28-45(64)43(25-46(47)65)31-74-18-11-60(5,6)12-19-74/h7-8,25-26,28-29,38-39,44,48,55,80H,9-24,27,30-37H2,1-6H3,(H,67,81)(H,68,83)(H,72,85)(H,73,82)/t44-,48+,55-,61+/m1/s1
• InChIKey: JQCIRDWLXDGCDI-ALEIMIBUSA-N
• XLogP: 5.49
• TPSA: 221.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.51
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[2-[[2-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]amino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-[2-[[2-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]amino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 171627676) is (2S,4R)-N-[[2-[2-[[2-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]amino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-[2-[[2-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]amino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-[2-[[2-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]amino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCNC(=O)CN2CC[C@]3(CCN(c4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)C3)C2)c1.

What is the InChIKey of (2S,4R)-N-[[2-[2-[[2-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]amino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is JQCIRDWLXDGCDI-ALEIMIBUSA-N. The full InChI is InChI=1S/C63H84F3N13O7S/c1-40-54(87-39-71-40)41-7-8-42(30-68-56(83)48-27-44(80)32-79(48)57(84)55(59(2,3)4)72-58(85)63(66)9-10-63)49(26-41)86-24-17-67-52(81)33-75-20-13-61(35-75)14-21-77(36-61)51-29-50(69-38-70-51)76-22-15-62(16-23-76)37-78(34-53(82)73-62)47-28-45(64)43(25-46(47)65)31-74-18-11-60(5,6)12-19-74/h7-8,25-26,28-29,38-39,44,48,55,80H,9-24,27,30-37H2,1-6H3,(H,67,81)(H,68,83)(H,72,85)(H,73,82)/t44-,48+,55-,61+/m1/s1.

What are the key properties of (2S,4R)-N-[[2-[2-[[2-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]amino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-[2-[[2-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]amino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1224.51 g/mol, XLogP of 5.49, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[2-[[2-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]amino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 171627676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).