2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C50H51ClF6N6O7S — CID 137499123

About 2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 137499123) has the molecular formula C50H51ClF6N6O7S and a molecular weight of 1029.50 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 137499123
• Molecular Formula: C50H51ClF6N6O7S
• Molecular Weight: 1029.50 g/mol
• Exact Mass: 1028.31
• IUPAC Name: 2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(Cc4cc(CC(=O)OC(C)(C)C)ccc4OCc4ccnc(OCCC(F)(F)F)n4)C(=O)O)c23)ccc(CNCCN2CCC(F)(F)CC2)c1Cl
• InChI: InChI=1S/C50H51ClF6N6O7S/c1-29-36(11-8-32(42(29)51)26-58-18-21-63-19-14-49(53,54)15-20-63)40-41-44(60-28-61-45(41)71-43(40)31-6-9-34(52)10-7-31)69-38(46(65)66)25-33-23-30(24-39(64)70-48(2,3)4)5-12-37(33)68-27-35-13-17-59-47(62-35)67-22-16-50(55,56)57/h5-13,17,23,28,38,58H,14-16,18-22,24-27H2,1-4H3,(H,65,66)
• InChIKey: MQXGNXYDEFPDIL-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 158.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.50
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 137499123) is 2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(Cc4cc(CC(=O)OC(C)(C)C)ccc4OCc4ccnc(OCCC(F)(F)F)n4)C(=O)O)c23)ccc(CNCCN2CCC(F)(F)CC2)c1Cl.

What is the InChIKey of 2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is MQXGNXYDEFPDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51ClF6N6O7S/c1-29-36(11-8-32(42(29)51)26-58-18-21-63-19-14-49(53,54)15-20-63)40-41-44(60-28-61-45(41)71-43(40)31-6-9-34(52)10-7-31)69-38(46(65)66)25-33-23-30(24-39(64)70-48(2,3)4)5-12-37(33)68-27-35-13-17-59-47(62-35)67-22-16-50(55,56)57/h5-13,17,23,28,38,58H,14-16,18-22,24-27H2,1-4H3,(H,65,66).

What are the key properties of 2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 1029.50 g/mol, XLogP of 10.61, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 137499123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).