2-amino-4-[13-chloro-7,7,15-trifluoro-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

C33H31ClF4N6O3S — CID 175612645

About 2-amino-4-[13-chloro-7,7,15-trifluoro-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-7,7,15-trifluoro-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 175612645) has the molecular formula C33H31ClF4N6O3S and a molecular weight of 703.16 g/mol. Its IUPAC name is 2-amino-4-[13-chloro-7,7,15-trifluoro-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-7,7,15-trifluoro-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: 175612645
• Molecular Formula: C33H31ClF4N6O3S
• Molecular Weight: 703.16 g/mol
• Exact Mass: 702.18
• IUPAC Name: 2-amino-4-[13-chloro-7,7,15-trifluoro-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)OCCC2N3CCOCC2(F)F)C1
• InChI: InChI=1S/C33H31ClF4N6O3S/c1-16-11-32(6-2-7-43(32)13-16)14-47-31-41-26-23-27(46-9-5-20-33(37,38)15-45-10-8-44(20)30(23)42-31)24(34)22(25(26)36)17-3-4-19(35)28-21(17)18(12-39)29(40)48-28/h3-4,16,20H,2,5-11,13-15,40H2,1H3/t16-,20?,32+/m1/s1
• InChIKey: MFCCJVNIAWNMSR-PFXLKWKNSA-N
• XLogP: 6.77
• TPSA: 109.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.16
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-chloro-7,7,15-trifluoro-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-7,7,15-trifluoro-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 175612645) is 2-amino-4-[13-chloro-7,7,15-trifluoro-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-7,7,15-trifluoro-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-7,7,15-trifluoro-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)OCCC2N3CCOCC2(F)F)C1.

What is the InChIKey of 2-amino-4-[13-chloro-7,7,15-trifluoro-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 MFCCJVNIAWNMSR-PFXLKWKNSA-N. The full InChI is InChI=1S/C33H31ClF4N6O3S/c1-16-11-32(6-2-7-43(32)13-16)14-47-31-41-26-23-27(46-9-5-20-33(37,38)15-45-10-8-44(20)30(23)42-31)24(34)22(25(26)36)17-3-4-19(35)28-21(17)18(12-39)29(40)48-28/h3-4,16,20H,2,5-11,13-15,40H2,1H3/t16-,20?,32+/m1/s1.

What are the key properties of 2-amino-4-[13-chloro-7,7,15-trifluoro-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-7,7,15-trifluoro-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 703.16 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-chloro-7,7,15-trifluoro-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 175612645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).