2-amino-4-[(5E)-10-chloro-5-(cyanomethylidene)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C33H28ClF2N7O2S — CID 175612734

About 2-amino-4-[(5E)-10-chloro-5-(cyanomethylidene)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[(5E)-10-chloro-5-(cyanomethylidene)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175612734) has the molecular formula C33H28ClF2N7O2S and a molecular weight of 660.15 g/mol. Its IUPAC name is 2-amino-4-[(5E)-10-chloro-5-(cyanomethylidene)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[(5E)-10-chloro-5-(cyanomethylidene)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175612734
• Molecular Formula: C33H28ClF2N7O2S
• Molecular Weight: 660.15 g/mol
• Exact Mass: 659.17
• IUPAC Name: 2-amino-4-[(5E)-10-chloro-5-(cyanomethylidene)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-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)OCC2/C(=C/C#N)CCN32)C1
• InChI: InChI=1S/C33H28ClF2N7O2S/c1-16-11-33(7-2-9-42(33)13-16)15-45-32-40-27-24-28(44-14-21-17(5-8-37)6-10-43(21)31(24)41-32)25(34)23(26(27)36)18-3-4-20(35)29-22(18)19(12-38)30(39)46-29/h3-5,16,21H,2,6-7,9-11,13-15,39H2,1H3/b17-5+/t16-,21?,33+/m1/s1
• InChIKey: MJMZXXAJECQZIT-BRHOTMEQSA-N
• XLogP: 6.57
• TPSA: 124.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.15
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(5E)-10-chloro-5-(cyanomethylidene)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[(5E)-10-chloro-5-(cyanomethylidene)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175612734) is 2-amino-4-[(5E)-10-chloro-5-(cyanomethylidene)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[(5E)-10-chloro-5-(cyanomethylidene)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[(5E)-10-chloro-5-(cyanomethylidene)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-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)OCC2/C(=C/C#N)CCN32)C1.

What is the InChIKey of 2-amino-4-[(5E)-10-chloro-5-(cyanomethylidene)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is MJMZXXAJECQZIT-BRHOTMEQSA-N. The full InChI is InChI=1S/C33H28ClF2N7O2S/c1-16-11-33(7-2-9-42(33)13-16)15-45-32-40-27-24-28(44-14-21-17(5-8-37)6-10-43(21)31(24)41-32)25(34)23(26(27)36)18-3-4-20(35)29-22(18)19(12-38)30(39)46-29/h3-5,16,21H,2,6-7,9-11,13-15,39H2,1H3/b17-5+/t16-,21?,33+/m1/s1.

What are the key properties of 2-amino-4-[(5E)-10-chloro-5-(cyanomethylidene)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[(5E)-10-chloro-5-(cyanomethylidene)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 660.15 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(5E)-10-chloro-5-(cyanomethylidene)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175612734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).