2-amino-4-[(4Z)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-fluoro-2-methylcyclopropyl)methylidene]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C36H33ClF4N6O2S — CID 175612864

About 2-amino-4-[(4Z)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-fluoro-2-methylcyclopropyl)methylidene]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[(4Z)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-fluoro-2-methylcyclopropyl)methylidene]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175612864) has the molecular formula C36H33ClF4N6O2S and a molecular weight of 725.21 g/mol. Its IUPAC name is 2-amino-4-[(4Z)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-fluoro-2-methylcyclopropyl)methylidene]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[(4Z)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-fluoro-2-methylcyclopropyl)methylidene]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175612864
• Molecular Formula: C36H33ClF4N6O2S
• Molecular Weight: 725.21 g/mol
• Exact Mass: 724.20
• IUPAC Name: 2-amino-4-[(4Z)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-fluoro-2-methylcyclopropyl)methylidene]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC1(F)CC1/C=C1/CC2CCOc3c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c4nc(OCC56CCCN5C[C@H](F)C6)nc(c34)N2C1
• InChI: InChI=1S/C36H33ClF4N6O2S/c1-35(41)11-18(35)9-17-10-20-5-8-48-30-26-29(28(40)25(27(30)37)21-3-4-23(39)31-24(21)22(13-42)32(43)50-31)44-34(45-33(26)47(20)14-17)49-16-36-6-2-7-46(36)15-19(38)12-36/h3-4,9,18-20H,2,5-8,10-12,14-16,43H2,1H3/b17-9-/t18?,19-,20?,35?,36?/m1/s1
• InChIKey: DSJRXNGRORSCND-NPCICDAYSA-N
• XLogP: 7.89
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.21
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4Z)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-fluoro-2-methylcyclopropyl)methylidene]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[(4Z)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-fluoro-2-methylcyclopropyl)methylidene]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175612864) is 2-amino-4-[(4Z)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-fluoro-2-methylcyclopropyl)methylidene]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[(4Z)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-fluoro-2-methylcyclopropyl)methylidene]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[(4Z)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-fluoro-2-methylcyclopropyl)methylidene]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC1(F)CC1/C=C1/CC2CCOc3c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c4nc(OCC56CCCN5C[C@H](F)C6)nc(c34)N2C1.

What is the InChIKey of 2-amino-4-[(4Z)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-fluoro-2-methylcyclopropyl)methylidene]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is DSJRXNGRORSCND-NPCICDAYSA-N. The full InChI is InChI=1S/C36H33ClF4N6O2S/c1-35(41)11-18(35)9-17-10-20-5-8-48-30-26-29(28(40)25(27(30)37)21-3-4-23(39)31-24(21)22(13-42)32(43)50-31)44-34(45-33(26)47(20)14-17)49-16-36-6-2-7-46(36)15-19(38)12-36/h3-4,9,18-20H,2,5-8,10-12,14-16,43H2,1H3/b17-9-/t18?,19-,20?,35?,36?/m1/s1.

What are the key properties of 2-amino-4-[(4Z)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-fluoro-2-methylcyclopropyl)methylidene]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[(4Z)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-fluoro-2-methylcyclopropyl)methylidene]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 725.21 g/mol, XLogP of 7.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(4Z)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-fluoro-2-methylcyclopropyl)methylidene]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175612864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).