11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4-carbonitrile

C31H25ClF3N7O2S — CID 175614769

About 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4-carbonitrile

11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4-carbonitrile (PubChem CID 175614769) has the molecular formula C31H25ClF3N7O2S and a molecular weight of 652.10 g/mol. Its IUPAC name is 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4-carbonitrile.

Molecular Properties

• Compound Name: 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4-carbonitrile
• PubChem CID: 175614769
• Molecular Formula: C31H25ClF3N7O2S
• Molecular Weight: 652.10 g/mol
• Exact Mass: 651.14
• IUPAC Name: 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CC(C#N)CC3CO4)c12
• InChI: InChI=1S/C31H25ClF3N7O2S/c32-23-21(17-2-3-19(34)27-20(17)18(9-37)28(38)45-27)24(35)25-22-26(23)43-12-16-6-14(8-36)10-42(16)29(22)40-30(39-25)44-13-31-4-1-5-41(31)11-15(33)7-31/h2-3,14-16H,1,4-7,10-13,38H2/t14?,15-,16?,31+/m1/s1
• InChIKey: FGJRATDEYMCLMD-IFUFPVTESA-N
• XLogP: 5.96
• TPSA: 124.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.10
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4-carbonitrile?

The IUPAC name of 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4-carbonitrile (CID 175614769) is 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4-carbonitrile.

What is the SMILES notation for 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4-carbonitrile?

The canonical SMILES for 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CC(C#N)CC3CO4)c12.

What is the InChIKey of 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4-carbonitrile?

The InChIKey is FGJRATDEYMCLMD-IFUFPVTESA-N. The full InChI is InChI=1S/C31H25ClF3N7O2S/c32-23-21(17-2-3-19(34)27-20(17)18(9-37)28(38)45-27)24(35)25-22-26(23)43-12-16-6-14(8-36)10-42(16)29(22)40-30(39-25)44-13-31-4-1-5-41(31)11-15(33)7-31/h2-3,14-16H,1,4-7,10-13,38H2/t14?,15-,16?,31+/m1/s1.

What are the key properties of 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4-carbonitrile?

11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4-carbonitrile has a molecular weight of 652.10 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4-carbonitrile is sourced from PubChem (CID 175614769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).