2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H30ClF4N7S — CID 176919565

About 2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 176919565) has the molecular formula C34H30ClF4N7S and a molecular weight of 680.18 g/mol. Its IUPAC name is 2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 176919565
• Molecular Formula: C34H30ClF4N7S
• Molecular Weight: 680.18 g/mol
• Exact Mass: 679.19
• IUPAC Name: 2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=C1C[C@@H]2CNCCN2c2nc(CCC34CCCN3CC(=C(F)F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c1c23
• InChI: InChI=1S/C34H30ClF4N7S/c1-16-11-18-14-42-8-10-46(18)33-26-23(16)27(35)25(19-3-4-21(36)30-24(19)20(13-40)32(41)47-30)28(37)29(26)43-22(44-33)5-7-34-6-2-9-45(34)15-17(12-34)31(38)39/h3-4,18,42H,1-2,5-12,14-15,41H2/t18-,34?/m1/s1
• InChIKey: SFNYWWLTNNKGTD-NISQWKGESA-N
• XLogP: 7.41
• TPSA: 94.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.18
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 176919565) is 2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=C1C[C@@H]2CNCCN2c2nc(CCC34CCCN3CC(=C(F)F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c1c23.

What is the InChIKey of 2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is SFNYWWLTNNKGTD-NISQWKGESA-N. The full InChI is InChI=1S/C34H30ClF4N7S/c1-16-11-18-14-42-8-10-46(18)33-26-23(16)27(35)25(19-3-4-21(36)30-24(19)20(13-40)32(41)47-30)28(37)29(26)43-22(44-33)5-7-34-6-2-9-45(34)15-17(12-34)31(38)39/h3-4,18,42H,1-2,5-12,14-15,41H2/t18-,34?/m1/s1.

What are the key properties of 2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 680.18 g/mol, XLogP of 7.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176919565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).