4-[(4Z)-10-chloro-4-[(2-cyanocyclopropyl)methylidene]-12-fluoro-15-[[(2R)-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]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile

C37H31ClF4N6O2S — CID 175612852

About 4-[(4Z)-10-chloro-4-[(2-cyanocyclopropyl)methylidene]-12-fluoro-15-[[(2R)-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]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile

4-[(4Z)-10-chloro-4-[(2-cyanocyclopropyl)methylidene]-12-fluoro-15-[[(2R)-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]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175612852) has the molecular formula C37H31ClF4N6O2S and a molecular weight of 735.21 g/mol. Its IUPAC name is 4-[(4Z)-10-chloro-4-[(2-cyanocyclopropyl)methylidene]-12-fluoro-15-[[(2R)-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]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4Z)-10-chloro-4-[(2-cyanocyclopropyl)methylidene]-12-fluoro-15-[[(2R)-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]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175612852
• Molecular Formula: C37H31ClF4N6O2S
• Molecular Weight: 735.21 g/mol
• Exact Mass: 734.19
• IUPAC Name: 4-[(4Z)-10-chloro-4-[(2-cyanocyclopropyl)methylidene]-12-fluoro-15-[[(2R)-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]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H]1CN2CCCC2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(C(F)F)c(C#N)c56)c(F)c4n2)OCC2C/C(=C/C4CC4C#N)CN32)C1
• InChI: InChI=1S/C37H31ClF4N6O2S/c1-17-10-37(5-2-6-47(37)13-17)16-50-36-45-30-27-31(49-15-21-8-18(7-19-9-20(19)11-43)14-48(21)35(27)46-36)28(38)26(29(30)40)22-3-4-24(39)33-25(22)23(12-44)32(51-33)34(41)42/h3-4,7,17,19-21,34H,2,5-6,8-10,13-16H2,1H3/b18-7-/t17-,19?,20?,21?,37?/m1/s1
• InChIKey: FLUUCFWSTYALGZ-BXRMVCMESA-N
• XLogP: 8.56
• TPSA: 98.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.21
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
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 4-[(4Z)-10-chloro-4-[(2-cyanocyclopropyl)methylidene]-12-fluoro-15-[[(2R)-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]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 4-[(4Z)-10-chloro-4-[(2-cyanocyclopropyl)methylidene]-12-fluoro-15-[[(2R)-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]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175612852) is 4-[(4Z)-10-chloro-4-[(2-cyanocyclopropyl)methylidene]-12-fluoro-15-[[(2R)-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]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 4-[(4Z)-10-chloro-4-[(2-cyanocyclopropyl)methylidene]-12-fluoro-15-[[(2R)-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]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 4-[(4Z)-10-chloro-4-[(2-cyanocyclopropyl)methylidene]-12-fluoro-15-[[(2R)-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]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@H]1CN2CCCC2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(C(F)F)c(C#N)c56)c(F)c4n2)OCC2C/C(=C/C4CC4C#N)CN32)C1.

What is the InChIKey of 4-[(4Z)-10-chloro-4-[(2-cyanocyclopropyl)methylidene]-12-fluoro-15-[[(2R)-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]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is FLUUCFWSTYALGZ-BXRMVCMESA-N. The full InChI is InChI=1S/C37H31ClF4N6O2S/c1-17-10-37(5-2-6-47(37)13-17)16-50-36-45-30-27-31(49-15-21-8-18(7-19-9-20(19)11-43)14-48(21)35(27)46-36)28(38)26(29(30)40)22-3-4-24(39)33-25(22)23(12-44)32(51-33)34(41)42/h3-4,7,17,19-21,34H,2,5-6,8-10,13-16H2,1H3/b18-7-/t17-,19?,20?,21?,37?/m1/s1.

What are the key properties of 4-[(4Z)-10-chloro-4-[(2-cyanocyclopropyl)methylidene]-12-fluoro-15-[[(2R)-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]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile?

4-[(4Z)-10-chloro-4-[(2-cyanocyclopropyl)methylidene]-12-fluoro-15-[[(2R)-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]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 735.21 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4Z)-10-chloro-4-[(2-cyanocyclopropyl)methylidene]-12-fluoro-15-[[(2R)-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]-2-(difluoromethyl)-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175612852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).