2-amino-4-[(7R)-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-11,13-difluoro-7-methyl-9-methylidene-2,5,15,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile

C34H33F5N8S — CID 176919439

About 2-amino-4-[(7R)-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-11,13-difluoro-7-methyl-9-methylidene-2,5,15,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile

2-amino-4-[(7R)-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-11,13-difluoro-7-methyl-9-methylidene-2,5,15,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile (PubChem CID 176919439) has the molecular formula C34H33F5N8S and a molecular weight of 680.75 g/mol. Its IUPAC name is 2-amino-4-[(7R)-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-11,13-difluoro-7-methyl-9-methylidene-2,5,15,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[(7R)-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-11,13-difluoro-7-methyl-9-methylidene-2,5,15,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile
• PubChem CID: 176919439
• Molecular Formula: C34H33F5N8S
• Molecular Weight: 680.75 g/mol
• Exact Mass: 680.25
• IUPAC Name: 2-amino-4-[(7R)-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-11,13-difluoro-7-methyl-9-methylidene-2,5,15,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile
• SMILES: C=C1C[C@@H](C)CNCCNc2nc(CCC34CCCN3CC(=C(F)F)C4)nc3c(F)c(-c4ncc(F)c5sc(N)c(C#N)c45)c(F)c1c23
• InChI: InChI=1S/C34H33F5N8S/c1-16-10-17(2)22-24-29(27(37)25(26(22)36)28-23-19(12-40)32(41)48-30(23)20(35)14-44-28)45-21(46-33(24)43-8-7-42-13-16)4-6-34-5-3-9-47(34)15-18(11-34)31(38)39/h14,16,42H,2-11,13,15,41H2,1H3,(H,43,45,46)/t16-,34?/m1/s1
• InChIKey: VALKVZZUFVJZJV-LXAPUOBYSA-N
• XLogP: 7.15
• TPSA: 115.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.75
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(7R)-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-11,13-difluoro-7-methyl-9-methylidene-2,5,15,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?

The IUPAC name of 2-amino-4-[(7R)-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-11,13-difluoro-7-methyl-9-methylidene-2,5,15,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile (CID 176919439) is 2-amino-4-[(7R)-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-11,13-difluoro-7-methyl-9-methylidene-2,5,15,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[(7R)-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-11,13-difluoro-7-methyl-9-methylidene-2,5,15,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?

The canonical SMILES for 2-amino-4-[(7R)-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-11,13-difluoro-7-methyl-9-methylidene-2,5,15,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile is C=C1C[C@@H](C)CNCCNc2nc(CCC34CCCN3CC(=C(F)F)C4)nc3c(F)c(-c4ncc(F)c5sc(N)c(C#N)c45)c(F)c1c23.

What is the InChIKey of 2-amino-4-[(7R)-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-11,13-difluoro-7-methyl-9-methylidene-2,5,15,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?

The InChIKey is VALKVZZUFVJZJV-LXAPUOBYSA-N. The full InChI is InChI=1S/C34H33F5N8S/c1-16-10-17(2)22-24-29(27(37)25(26(22)36)28-23-19(12-40)32(41)48-30(23)20(35)14-44-28)45-21(46-33(24)43-8-7-42-13-16)4-6-34-5-3-9-47(34)15-18(11-34)31(38)39/h14,16,42H,2-11,13,15,41H2,1H3,(H,43,45,46)/t16-,34?/m1/s1.

What are the key properties of 2-amino-4-[(7R)-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-11,13-difluoro-7-methyl-9-methylidene-2,5,15,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?

2-amino-4-[(7R)-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-11,13-difluoro-7-methyl-9-methylidene-2,5,15,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile has a molecular weight of 680.75 g/mol, XLogP of 7.15, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(7R)-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-11,13-difluoro-7-methyl-9-methylidene-2,5,15,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 176919439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).