(4E,5Z)-2-amino-4-[[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;ethane

C33H38ClF2N7OS — CID 176943560

About (4E,5Z)-2-amino-4-[[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;ethane

(4E,5Z)-2-amino-4-[[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;ethane (PubChem CID 176943560) has the molecular formula C33H38ClF2N7OS and a molecular weight of 654.23 g/mol. Its IUPAC name is (4E,5Z)-2-amino-4-[[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;ethane.

Molecular Properties

• Compound Name: (4E,5Z)-2-amino-4-[[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;ethane
• PubChem CID: 176943560
• Molecular Formula: C33H38ClF2N7OS
• Molecular Weight: 654.23 g/mol
• Exact Mass: 653.25
• IUPAC Name: (4E,5Z)-2-amino-4-[[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;ethane
• SMILES: C=C/C(F)=c1/sc(N)c(C#N)/c1=C\c1c(Cl)c2c3c(nc(OCC45CCCN4CCC5)nc3c1F)N1CCNCC1CC2.CC
• InChI: InChI=1S/C31H32ClF2N7OS.C2H6/c1-2-22(33)27-19(21(14-35)28(36)43-27)13-20-24(32)18-6-5-17-15-37-9-12-41(17)29-23(18)26(25(20)34)38-30(39-29)42-16-31-7-3-10-40(31)11-4-8-31;1-2/h2,13,17,37H,1,3-12,15-16,36H2;1-2H3/b19-13+,27-22-
• InChIKey: UMIKUOQPVQEIPF-SPQWCEQVSA-N
• XLogP: 4.79
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.23
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-2-amino-4-[[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;ethane?

The IUPAC name of (4E,5Z)-2-amino-4-[[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;ethane (CID 176943560) is (4E,5Z)-2-amino-4-[[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;ethane.

What is the SMILES notation for (4E,5Z)-2-amino-4-[[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;ethane?

The canonical SMILES for (4E,5Z)-2-amino-4-[[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;ethane is C=C/C(F)=c1/sc(N)c(C#N)/c1=C\c1c(Cl)c2c3c(nc(OCC45CCCN4CCC5)nc3c1F)N1CCNCC1CC2.CC.

What is the InChIKey of (4E,5Z)-2-amino-4-[[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;ethane?

The InChIKey is UMIKUOQPVQEIPF-SPQWCEQVSA-N. The full InChI is InChI=1S/C31H32ClF2N7OS.C2H6/c1-2-22(33)27-19(21(14-35)28(36)43-27)13-20-24(32)18-6-5-17-15-37-9-12-41(17)29-23(18)26(25(20)34)38-30(39-29)42-16-31-7-3-10-40(31)11-4-8-31;1-2/h2,13,17,37H,1,3-12,15-16,36H2;1-2H3/b19-13+,27-22-;.

What are the key properties of (4E,5Z)-2-amino-4-[[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;ethane?

(4E,5Z)-2-amino-4-[[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;ethane has a molecular weight of 654.23 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5Z)-2-amino-4-[[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;ethane is sourced from PubChem (CID 176943560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).