tert-butyl (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate

C47H57ClF2N8O6S — CID 86633201

About tert-butyl (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 86633201) has the molecular formula C47H57ClF2N8O6S and a molecular weight of 935.54 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 86633201
• Molecular Formula: C47H57ClF2N8O6S
• Molecular Weight: 935.54 g/mol
• Exact Mass: 934.38
• IUPAC Name: tert-butyl (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNS(=O)(=O)c1cc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)c3)c2)c(Cl)cc1F
• InChI: InChI=1S/C47H57ClF2N8O6S/c1-7-41-36(43(54-33-14-18-63-19-15-33)37-25-52-58(8-2)44(37)55-41)26-53-65(61,62)42-22-35(38(48)23-40(42)50)45(59)51-24-30-12-13-39(49)34(21-30)32-11-9-10-31(20-32)28-56-16-17-57(29(3)27-56)46(60)64-47(4,5)6/h9-13,20-23,25,29,33,53H,7-8,14-19,24,26-28H2,1-6H3,(H,51,59)(H,54,55)/t29-/m0/s1
• InChIKey: NXLRROIXIFIMTR-LJAQVGFWSA-N
• XLogP: 8.05
• TPSA: 160.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.54
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 86633201) is tert-butyl (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNS(=O)(=O)c1cc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)c3)c2)c(Cl)cc1F.

What is the InChIKey of tert-butyl (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is NXLRROIXIFIMTR-LJAQVGFWSA-N. The full InChI is InChI=1S/C47H57ClF2N8O6S/c1-7-41-36(43(54-33-14-18-63-19-15-33)37-25-52-58(8-2)44(37)55-41)26-53-65(61,62)42-22-35(38(48)23-40(42)50)45(59)51-24-30-12-13-39(49)34(21-30)32-11-9-10-31(20-32)28-56-16-17-57(29(3)27-56)46(60)64-47(4,5)6/h9-13,20-23,25,29,33,53H,7-8,14-19,24,26-28H2,1-6H3,(H,51,59)(H,54,55)/t29-/m0/s1.

What are the key properties of tert-butyl (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 935.54 g/mol, XLogP of 8.05, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86633201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).