[(2R)-1-[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]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate

C31H27ClF4N6O3S — CID 67312802

About [(2R)-1-[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]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate

[(2R)-1-[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]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 67312802) has the molecular formula C31H27ClF4N6O3S and a molecular weight of 675.11 g/mol. Its IUPAC name is [(2R)-1-[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]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2R)-1-[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]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 67312802
• Molecular Formula: C31H27ClF4N6O3S
• Molecular Weight: 675.11 g/mol
• Exact Mass: 674.15
• IUPAC Name: [(2R)-1-[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]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate
• SMILES: CCNC[C@H](Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12)OC(=O)C(F)(F)F
• InChI: InChI=1S/C31H27ClF4N6O3S/c1-2-37-12-20(45-30(43)31(34,35)36)13-42-14-22-24(41-42)8-7-21-26-28(38-16-39-29(26)46-27(21)22)40-19-6-9-25(23(32)11-19)44-15-17-4-3-5-18(33)10-17/h3-6,9-11,14,16,20,37H,2,7-8,12-13,15H2,1H3,(H,38,39,40)/t20-/m1/s1
• InChIKey: GLYJABDXJUOPEP-HXUWFJFHSA-N
• XLogP: 6.85
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.11
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[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]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2R)-1-[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]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate (CID 67312802) is [(2R)-1-[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]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2R)-1-[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]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2R)-1-[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]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate is CCNC[C@H](Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12)OC(=O)C(F)(F)F.

What is the InChIKey of [(2R)-1-[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]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is GLYJABDXJUOPEP-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H27ClF4N6O3S/c1-2-37-12-20(45-30(43)31(34,35)36)13-42-14-22-24(41-42)8-7-21-26-28(38-16-39-29(26)46-27(21)22)40-19-6-9-25(23(32)11-19)44-15-17-4-3-5-18(33)10-17/h3-6,9-11,14,16,20,37H,2,7-8,12-13,15H2,1H3,(H,38,39,40)/t20-/m1/s1.

What are the key properties of [(2R)-1-[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]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate?

[(2R)-1-[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]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 675.11 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[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]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67312802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).