4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-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

C35H34ClF4N5O3S — CID 175612796

About 4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-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

4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-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 175612796) has the molecular formula C35H34ClF4N5O3S and a molecular weight of 716.20 g/mol. Its IUPAC name is 4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-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: 4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-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: 175612796
• Molecular Formula: C35H34ClF4N5O3S
• Molecular Weight: 716.20 g/mol
• Exact Mass: 715.20
• IUPAC Name: 4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-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)c6scc(C#N)c56)c(F)c4n2)OCCC2COCC(CC(F)F)CN32)C1
• InChI: InChI=1S/C35H34ClF4N5O3S/c1-18-10-35(6-2-7-44(35)12-18)17-48-34-42-30-27-31(47-8-5-21-15-46-14-19(9-24(38)39)13-45(21)33(27)43-34)28(36)26(29(30)40)22-3-4-23(37)32-25(22)20(11-41)16-49-32/h3-4,16,18-19,21,24H,2,5-10,12-15,17H2,1H3/t18-,19?,21?,35+/m1/s1
• InChIKey: VXKAJDCIZATUOC-AHYNLDLQSA-N
• XLogP: 7.83
• TPSA: 83.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.20
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-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 4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-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 175612796) is 4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-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 4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-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 4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-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)c6scc(C#N)c56)c(F)c4n2)OCCC2COCC(CC(F)F)CN32)C1.

What is the InChIKey of 4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-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 VXKAJDCIZATUOC-AHYNLDLQSA-N. The full InChI is InChI=1S/C35H34ClF4N5O3S/c1-18-10-35(6-2-7-44(35)12-18)17-48-34-42-30-27-31(47-8-5-21-15-46-14-19(9-24(38)39)13-45(21)33(27)43-34)28(36)26(29(30)40)22-3-4-23(37)32-25(22)20(11-41)16-49-32/h3-4,16,18-19,21,24H,2,5-10,12-15,17H2,1H3/t18-,19?,21?,35+/m1/s1.

What are the key properties of 4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-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?

4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-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 716.20 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-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 175612796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).