11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R)-2-methyl-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-5-carbonitrile

C32H28ClF2N7O2S — CID 175612800

About 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R)-2-methyl-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-5-carbonitrile

11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R)-2-methyl-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-5-carbonitrile (PubChem CID 175612800) has the molecular formula C32H28ClF2N7O2S and a molecular weight of 648.14 g/mol. Its IUPAC name is 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R)-2-methyl-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-5-carbonitrile.

Molecular Properties

• Compound Name: 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R)-2-methyl-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-5-carbonitrile
• PubChem CID: 175612800
• Molecular Formula: C32H28ClF2N7O2S
• Molecular Weight: 648.14 g/mol
• Exact Mass: 647.17
• IUPAC Name: 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R)-2-methyl-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-5-carbonitrile
• SMILES: C[C@H]1CN2CCCC2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n2)OCC2C(C#N)CCN32)C1
• InChI: InChI=1S/C32H28ClF2N7O2S/c1-15-9-32(6-2-7-41(32)12-15)14-44-31-39-26-23-27(43-13-20-16(10-36)5-8-42(20)30(23)40-31)24(33)22(25(26)35)17-3-4-19(34)28-21(17)18(11-37)29(38)45-28/h3-4,15-16,20H,2,5-9,12-14,38H2,1H3/t15-,16?,20?,32?/m1/s1
• InChIKey: NTDJITUFUDQCDM-RROUVXPYSA-N
• XLogP: 6.26
• 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	648.14
LogP ≤ 5	6.26
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)-2-methyl-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-5-carbonitrile?

The IUPAC name of 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R)-2-methyl-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-5-carbonitrile (CID 175612800) is 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R)-2-methyl-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-5-carbonitrile.

What is the SMILES notation for 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R)-2-methyl-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-5-carbonitrile?

The canonical SMILES for 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R)-2-methyl-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-5-carbonitrile is C[C@H]1CN2CCCC2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n2)OCC2C(C#N)CCN32)C1.

What is the InChIKey of 11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R)-2-methyl-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-5-carbonitrile?

The InChIKey is NTDJITUFUDQCDM-RROUVXPYSA-N. The full InChI is InChI=1S/C32H28ClF2N7O2S/c1-15-9-32(6-2-7-41(32)12-15)14-44-31-39-26-23-27(43-13-20-16(10-36)5-8-42(20)30(23)40-31)24(33)22(25(26)35)17-3-4-19(34)28-21(17)18(11-37)29(38)45-28/h3-4,15-16,20H,2,5-9,12-14,38H2,1H3/t15-,16?,20?,32?/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)-2-methyl-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-5-carbonitrile?

11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R)-2-methyl-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-5-carbonitrile has a molecular weight of 648.14 g/mol, XLogP of 6.26, 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)-2-methyl-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-5-carbonitrile is sourced from PubChem (CID 175612800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).