2-amino-4-[18-chloro-10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,6-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C33H30ClF5N6O3S — CID 175614902

About 2-amino-4-[18-chloro-10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,6-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[18-chloro-10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,6-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175614902) has the molecular formula C33H30ClF5N6O3S and a molecular weight of 721.15 g/mol. Its IUPAC name is 2-amino-4-[18-chloro-10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,6-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[18-chloro-10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,6-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175614902
• Molecular Formula: C33H30ClF5N6O3S
• Molecular Weight: 721.15 g/mol
• Exact Mass: 720.17
• IUPAC Name: 2-amino-4-[18-chloro-10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,6-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CC(F)F)C3CCOCCC3O4)c12
• InChI: InChI=1S/C33H30ClF5N6O3S/c34-25-23(16-2-3-18(36)29-22(16)17(11-40)30(41)49-29)26(39)27-24-28(25)48-20-5-9-46-8-4-19(20)45(13-21(37)38)31(24)43-32(42-27)47-14-33-6-1-7-44(33)12-15(35)10-33/h2-3,15,19-21H,1,4-10,12-14,41H2/t15-,19?,20?,33+/m1/s1
• InChIKey: LZXFHRNALQMSPY-VNLGXMTOSA-N
• XLogP: 6.86
• TPSA: 109.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.15
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[18-chloro-10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,6-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[18-chloro-10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,6-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175614902) is 2-amino-4-[18-chloro-10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,6-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[18-chloro-10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,6-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[18-chloro-10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,6-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CC(F)F)C3CCOCCC3O4)c12.

What is the InChIKey of 2-amino-4-[18-chloro-10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,6-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is LZXFHRNALQMSPY-VNLGXMTOSA-N. The full InChI is InChI=1S/C33H30ClF5N6O3S/c34-25-23(16-2-3-18(36)29-22(16)17(11-40)30(41)49-29)26(39)27-24-28(25)48-20-5-9-46-8-4-19(20)45(13-21(37)38)31(24)43-32(42-27)47-14-33-6-1-7-44(33)12-15(35)10-33/h2-3,15,19-21H,1,4-10,12-14,41H2/t15-,19?,20?,33+/m1/s1.

What are the key properties of 2-amino-4-[18-chloro-10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,6-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[18-chloro-10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,6-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 721.15 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[18-chloro-10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,6-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175614902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).