13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile

C33H29ClF3N7O2S — CID 170772174

About 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile

13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile (PubChem CID 170772174) has the molecular formula C33H29ClF3N7O2S and a molecular weight of 680.16 g/mol. Its IUPAC name is 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile.

Molecular Properties

• Compound Name: 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile
• PubChem CID: 170772174
• Molecular Formula: C33H29ClF3N7O2S
• Molecular Weight: 680.16 g/mol
• Exact Mass: 679.17
• IUPAC Name: 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3CC(C#N)CCC3CCO4)c12
• InChI: InChI=1S/C33H29ClF3N7O2S/c34-25-23(19-4-5-21(36)29-22(19)20(12-39)30(40)47-29)26(37)27-24-28(25)45-9-6-18-3-2-16(11-38)13-44(18)31(24)42-32(41-27)46-15-33-7-1-8-43(33)14-17(35)10-33/h4-5,16-18H,1-3,6-10,13-15,40H2/t16?,17-,18?,33?/m1/s1
• InChIKey: MGGIXSBGTDVOOB-OUDPSPKHSA-N
• XLogP: 6.74
• TPSA: 124.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.16
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile?

The IUPAC name of 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile (CID 170772174) is 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile.

What is the SMILES notation for 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile?

The canonical SMILES for 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3CC(C#N)CCC3CCO4)c12.

What is the InChIKey of 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile?

The InChIKey is MGGIXSBGTDVOOB-OUDPSPKHSA-N. The full InChI is InChI=1S/C33H29ClF3N7O2S/c34-25-23(19-4-5-21(36)29-22(19)20(12-39)30(40)47-29)26(37)27-24-28(25)45-9-6-18-3-2-16(11-38)13-44(18)31(24)42-32(41-27)46-15-33-7-1-8-43(33)14-17(35)10-33/h4-5,16-18H,1-3,6-10,13-15,40H2/t16?,17-,18?,33?/m1/s1.

What are the key properties of 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile?

13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile has a molecular weight of 680.16 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile is sourced from PubChem (CID 170772174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).