4-[11-chloro-13-fluoro-6-hydroxy-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile

C34H32ClF4N5O3S — CID 175612855

About 4-[11-chloro-13-fluoro-6-hydroxy-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile

4-[11-chloro-13-fluoro-6-hydroxy-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175612855) has the molecular formula C34H32ClF4N5O3S and a molecular weight of 702.17 g/mol. Its IUPAC name is 4-[11-chloro-13-fluoro-6-hydroxy-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[11-chloro-13-fluoro-6-hydroxy-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175612855
• Molecular Formula: C34H32ClF4N5O3S
• Molecular Weight: 702.17 g/mol
• Exact Mass: 701.19
• IUPAC Name: 4-[11-chloro-13-fluoro-6-hydroxy-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H]1CN2CCCC2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(C(F)F)c(C#N)c56)c(F)c4n2)OCC2N3CCCC2(C)O)C1
• InChI: InChI=1S/C34H32ClF4N5O3S/c1-16-11-34(8-4-9-43(34)13-16)15-47-32-41-26-23-27(46-14-20-33(2,45)7-3-10-44(20)31(23)42-32)24(35)22(25(26)37)17-5-6-19(36)29-21(17)18(12-40)28(48-29)30(38)39/h5-6,16,20,30,45H,3-4,7-11,13-15H2,1-2H3/t16-,20?,33?,34?/m1/s1
• InChIKey: LRHVDCIUKJRBKQ-INMDTWLSSA-N
• XLogP: 7.62
• TPSA: 94.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.17
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[11-chloro-13-fluoro-6-hydroxy-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 4-[11-chloro-13-fluoro-6-hydroxy-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175612855) is 4-[11-chloro-13-fluoro-6-hydroxy-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 4-[11-chloro-13-fluoro-6-hydroxy-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 4-[11-chloro-13-fluoro-6-hydroxy-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@H]1CN2CCCC2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(C(F)F)c(C#N)c56)c(F)c4n2)OCC2N3CCCC2(C)O)C1.

What is the InChIKey of 4-[11-chloro-13-fluoro-6-hydroxy-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is LRHVDCIUKJRBKQ-INMDTWLSSA-N. The full InChI is InChI=1S/C34H32ClF4N5O3S/c1-16-11-34(8-4-9-43(34)13-16)15-47-32-41-26-23-27(46-14-20-33(2,45)7-3-10-44(20)31(23)42-32)24(35)22(25(26)37)17-5-6-19(36)29-21(17)18(12-40)28(48-29)30(38)39/h5-6,16,20,30,45H,3-4,7-11,13-15H2,1-2H3/t16-,20?,33?,34?/m1/s1.

What are the key properties of 4-[11-chloro-13-fluoro-6-hydroxy-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile?

4-[11-chloro-13-fluoro-6-hydroxy-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 702.17 g/mol, XLogP of 7.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-chloro-13-fluoro-6-hydroxy-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175612855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).