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

C32H28ClF4N5O3S — CID 175612775

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

4-[11-chloro-4-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175612775) has the molecular formula C32H28ClF4N5O3S and a molecular weight of 674.12 g/mol. Its IUPAC name is 4-[11-chloro-4-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[11-chloro-4-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175612775
• Molecular Formula: C32H28ClF4N5O3S
• Molecular Weight: 674.12 g/mol
• Exact Mass: 673.15
• IUPAC Name: 4-[11-chloro-4-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H]1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6scc(C#N)c56)c(F)c4n2)OCC2COC(C(F)F)CN32)C1
• InChI: InChI=1S/C32H28ClF4N5O3S/c1-15-7-32(5-2-6-41(32)9-15)14-45-31-39-26-23-27(44-12-17-11-43-20(29(36)37)10-42(17)30(23)40-31)24(33)22(25(26)35)18-3-4-19(34)28-21(18)16(8-38)13-46-28/h3-4,13,15,17,20,29H,2,5-7,9-12,14H2,1H3/t15-,17?,20?,32+/m1/s1
• InChIKey: ZBFBIDVUKRRMFD-SPLJUOALSA-N
• XLogP: 6.80
• TPSA: 83.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.12
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[11-chloro-4-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175612775) is 4-[11-chloro-4-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 4-[11-chloro-4-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@H]1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6scc(C#N)c56)c(F)c4n2)OCC2COC(C(F)F)CN32)C1.

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

The InChIKey is ZBFBIDVUKRRMFD-SPLJUOALSA-N. The full InChI is InChI=1S/C32H28ClF4N5O3S/c1-15-7-32(5-2-6-41(32)9-15)14-45-31-39-26-23-27(44-12-17-11-43-20(29(36)37)10-42(17)30(23)40-31)24(33)22(25(26)35)18-3-4-19(34)28-21(18)16(8-38)13-46-28/h3-4,13,15,17,20,29H,2,5-7,9-12,14H2,1H3/t15-,17?,20?,32+/m1/s1.

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

4-[11-chloro-4-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 674.12 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-chloro-4-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175612775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).