[(3S)-1-[(2R)-3-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate

C33H29ClF4N6O4S — CID 67312558

About [(3S)-1-[(2R)-3-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(3S)-1-[(2R)-3-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 67312558) has the molecular formula C33H29ClF4N6O4S and a molecular weight of 717.15 g/mol. Its IUPAC name is [(3S)-1-[(2R)-3-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3S)-1-[(2R)-3-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 67312558
• Molecular Formula: C33H29ClF4N6O4S
• Molecular Weight: 717.15 g/mol
• Exact Mass: 716.16
• IUPAC Name: [(3S)-1-[(2R)-3-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(O[C@H]1CCN(C[C@@H](O)Cn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)C1)C(F)(F)F
• InChI: InChI=1S/C33H29ClF4N6O4S/c34-25-11-20(4-7-27(25)47-16-18-2-1-3-19(35)10-18)41-30-28-23-5-6-26-24(29(23)49-31(28)40-17-39-30)15-44(42-26)13-21(45)12-43-9-8-22(14-43)48-32(46)33(36,37)38/h1-4,7,10-11,15,17,21-22,45H,5-6,8-9,12-14,16H2,(H,39,40,41)/t21-,22+/m1/s1
• InChIKey: XXSRKDVHHNYWAR-YADHBBJMSA-N
• XLogP: 6.31
• TPSA: 114.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.15
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2R)-3-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(3S)-1-[(2R)-3-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 67312558) is [(3S)-1-[(2R)-3-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(3S)-1-[(2R)-3-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(3S)-1-[(2R)-3-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate is O=C(O[C@H]1CCN(C[C@@H](O)Cn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)C1)C(F)(F)F.

What is the InChIKey of [(3S)-1-[(2R)-3-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is XXSRKDVHHNYWAR-YADHBBJMSA-N. The full InChI is InChI=1S/C33H29ClF4N6O4S/c34-25-11-20(4-7-27(25)47-16-18-2-1-3-19(35)10-18)41-30-28-23-5-6-26-24(29(23)49-31(28)40-17-39-30)15-44(42-26)13-21(45)12-43-9-8-22(14-43)48-32(46)33(36,37)38/h1-4,7,10-11,15,17,21-22,45H,5-6,8-9,12-14,16H2,(H,39,40,41)/t21-,22+/m1/s1.

What are the key properties of [(3S)-1-[(2R)-3-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

[(3S)-1-[(2R)-3-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 717.15 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[(2R)-3-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67312558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).