(2S,4R)-1-[(2S)-2-[4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]cyclohexyl]-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C52H63FN12O5S — CID 155404758

About (2S,4R)-1-[(2S)-2-[4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]cyclohexyl]-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]cyclohexyl]-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155404758) has the molecular formula C52H63FN12O5S and a molecular weight of 987.22 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]cyclohexyl]-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]cyclohexyl]-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155404758
• Molecular Formula: C52H63FN12O5S
• Molecular Weight: 987.22 g/mol
• Exact Mass: 986.47
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]cyclohexyl]-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C2CCC(N(C)CCCc3cnc(N4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)nc3)CC2)cc1
• InChI: InChI=1S/C52H63FN12O5S/c1-31-46(71-30-58-31)35-11-9-32(10-12-35)24-55-48(68)43-22-39(66)29-64(43)49(69)45(59-50(70)52(53)19-20-52)34-13-15-36(16-14-34)62(2)21-5-6-33-25-56-51(57-26-33)65-37-17-18-38(65)28-63(27-37)42-23-41(60-61-47(42)54)40-7-3-4-8-44(40)67/h3-4,7-12,23,25-26,30,34,36-39,43,45,66-67H,5-6,13-22,24,27-29H2,1-2H3,(H2,54,61)(H,55,68)(H,59,70)/t34?,36?,37?,38?,39-,43+,45+/m1/s1
• InChIKey: FZBIDOVEWHPOEO-SZCMJLLWSA-N
• XLogP: 5.20
• TPSA: 219.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.22
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]cyclohexyl]-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]cyclohexyl]-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155404758) is (2S,4R)-1-[(2S)-2-[4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]cyclohexyl]-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]cyclohexyl]-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]cyclohexyl]-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C2CCC(N(C)CCCc3cnc(N4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)nc3)CC2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]cyclohexyl]-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FZBIDOVEWHPOEO-SZCMJLLWSA-N. The full InChI is InChI=1S/C52H63FN12O5S/c1-31-46(71-30-58-31)35-11-9-32(10-12-35)24-55-48(68)43-22-39(66)29-64(43)49(69)45(59-50(70)52(53)19-20-52)34-13-15-36(16-14-34)62(2)21-5-6-33-25-56-51(57-26-33)65-37-17-18-38(65)28-63(27-37)42-23-41(60-61-47(42)54)40-7-3-4-8-44(40)67/h3-4,7-12,23,25-26,30,34,36-39,43,45,66-67H,5-6,13-22,24,27-29H2,1-2H3,(H2,54,61)(H,55,68)(H,59,70)/t34?,36?,37?,38?,39-,43+,45+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]cyclohexyl]-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]cyclohexyl]-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 987.22 g/mol, XLogP of 5.20, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]cyclohexyl]-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155404758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).