2-amino-4-[13-chloro-15-fluoro-7-hydroxy-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C33H33ClF2N6O4S — CID 175612759

About 2-amino-4-[13-chloro-15-fluoro-7-hydroxy-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[13-chloro-15-fluoro-7-hydroxy-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175612759) has the molecular formula C33H33ClF2N6O4S and a molecular weight of 683.18 g/mol. Its IUPAC name is 2-amino-4-[13-chloro-15-fluoro-7-hydroxy-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[13-chloro-15-fluoro-7-hydroxy-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175612759
• Molecular Formula: C33H33ClF2N6O4S
• Molecular Weight: 683.18 g/mol
• Exact Mass: 682.19
• IUPAC Name: 2-amino-4-[13-chloro-15-fluoro-7-hydroxy-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H]1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n2)OCCC2C(O)COCCN32)C1
• InChI: InChI=1S/C33H33ClF2N6O4S/c1-16-11-33(6-2-7-41(33)13-16)15-46-32-39-27-24-28(45-9-5-20-21(43)14-44-10-8-42(20)31(24)40-32)25(34)23(26(27)36)17-3-4-19(35)29-22(17)18(12-37)30(38)47-29/h3-4,16,20-21,43H,2,5-11,13-15,38H2,1H3/t16-,20?,21?,33+/m1/s1
• InChIKey: LNVZPMZLRHCWJW-YVSCANHRSA-N
• XLogP: 5.50
• TPSA: 129.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.18
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-chloro-15-fluoro-7-hydroxy-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[13-chloro-15-fluoro-7-hydroxy-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175612759) is 2-amino-4-[13-chloro-15-fluoro-7-hydroxy-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[13-chloro-15-fluoro-7-hydroxy-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[13-chloro-15-fluoro-7-hydroxy-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@H]1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n2)OCCC2C(O)COCCN32)C1.

What is the InChIKey of 2-amino-4-[13-chloro-15-fluoro-7-hydroxy-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is LNVZPMZLRHCWJW-YVSCANHRSA-N. The full InChI is InChI=1S/C33H33ClF2N6O4S/c1-16-11-33(6-2-7-41(33)13-16)15-46-32-39-27-24-28(45-9-5-20-21(43)14-44-10-8-42(20)31(24)40-32)25(34)23(26(27)36)17-3-4-19(35)29-22(17)18(12-37)30(38)47-29/h3-4,16,20-21,43H,2,5-11,13-15,38H2,1H3/t16-,20?,21?,33+/m1/s1.

What are the key properties of 2-amino-4-[13-chloro-15-fluoro-7-hydroxy-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[13-chloro-15-fluoro-7-hydroxy-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 683.18 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-chloro-15-fluoro-7-hydroxy-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175612759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).