4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide

C47H59FN10O5S2 — CID 172570061

About 4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide

4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide (PubChem CID 172570061) has the molecular formula C47H59FN10O5S2 and a molecular weight of 927.19 g/mol. Its IUPAC name is 4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide.

Molecular Properties

• Compound Name: 4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide
• PubChem CID: 172570061
• Molecular Formula: C47H59FN10O5S2
• Molecular Weight: 927.19 g/mol
• Exact Mass: 926.41
• IUPAC Name: 4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cnn(CC4CCN(C(=O)CC5CCN(c6ccc(C(C)CCC(=O)NC=O)cc6)C5)CC4)c3)n2)c1F
• InChI: InChI=1S/C47H59FN10O5S2/c1-6-24-65(62,63)55-38-9-7-8-37(42(38)48)43-44(64-45(54-43)47(3,4)5)39-16-20-49-46(53-39)52-35-26-51-58(29-35)28-32-17-21-56(22-18-32)41(61)25-33-19-23-57(27-33)36-13-11-34(12-14-36)31(2)10-15-40(60)50-30-59/h7-9,11-14,16,20,26,29-33,55H,6,10,15,17-19,21-25,27-28H2,1-5H3,(H,49,52,53)(H,50,59,60)
• InChIKey: SASOKGPCQSOMFY-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 184.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.19
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide?

The IUPAC name of 4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide (CID 172570061) is 4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide.

What is the SMILES notation for 4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide?

The canonical SMILES for 4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cnn(CC4CCN(C(=O)CC5CCN(c6ccc(C(C)CCC(=O)NC=O)cc6)C5)CC4)c3)n2)c1F.

What is the InChIKey of 4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide?

The InChIKey is SASOKGPCQSOMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59FN10O5S2/c1-6-24-65(62,63)55-38-9-7-8-37(42(38)48)43-44(64-45(54-43)47(3,4)5)39-16-20-49-46(53-39)52-35-26-51-58(29-35)28-32-17-21-56(22-18-32)41(61)25-33-19-23-57(27-33)36-13-11-34(12-14-36)31(2)10-15-40(60)50-30-59/h7-9,11-14,16,20,26,29-33,55H,6,10,15,17-19,21-25,27-28H2,1-5H3,(H,49,52,53)(H,50,59,60).

What are the key properties of 4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide?

4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide has a molecular weight of 927.19 g/mol, XLogP of 8.11, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide is sourced from PubChem (CID 172570061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).