2-amino-4-[12-chloro-3-(difluoromethoxymethyl)-9-(difluoromethyl)-14-fluoro-17-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C36H35ClF6N6O3S — CID 175612937

About 2-amino-4-[12-chloro-3-(difluoromethoxymethyl)-9-(difluoromethyl)-14-fluoro-17-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[12-chloro-3-(difluoromethoxymethyl)-9-(difluoromethyl)-14-fluoro-17-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175612937) has the molecular formula C36H35ClF6N6O3S and a molecular weight of 781.22 g/mol. Its IUPAC name is 2-amino-4-[12-chloro-3-(difluoromethoxymethyl)-9-(difluoromethyl)-14-fluoro-17-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[12-chloro-3-(difluoromethoxymethyl)-9-(difluoromethyl)-14-fluoro-17-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175612937
• Molecular Formula: C36H35ClF6N6O3S
• Molecular Weight: 781.22 g/mol
• Exact Mass: 780.21
• IUPAC Name: 2-amino-4-[12-chloro-3-(difluoromethoxymethyl)-9-(difluoromethyl)-14-fluoro-17-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H]1CN2CCCC2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n2)OC(C(F)F)CC2CCCC(COC(F)F)N32)C1
• InChI: InChI=1S/C36H35ClF6N6O3S/c1-16-11-36(8-3-9-48(36)13-16)15-51-35-46-28-25-29(26(37)24(27(28)39)19-6-7-21(38)30-23(19)20(12-44)32(45)53-30)52-22(31(40)41)10-17-4-2-5-18(14-50-34(42)43)49(17)33(25)47-35/h6-7,16-18,22,31,34H,2-5,8-11,13-15,45H2,1H3/t16-,17?,18?,22?,36?/m1/s1
• InChIKey: MDFGHVCJMVGOTR-JNTMIEKTSA-N
• XLogP: 8.53
• TPSA: 109.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.22
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[12-chloro-3-(difluoromethoxymethyl)-9-(difluoromethyl)-14-fluoro-17-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[12-chloro-3-(difluoromethoxymethyl)-9-(difluoromethyl)-14-fluoro-17-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175612937) is 2-amino-4-[12-chloro-3-(difluoromethoxymethyl)-9-(difluoromethyl)-14-fluoro-17-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[12-chloro-3-(difluoromethoxymethyl)-9-(difluoromethyl)-14-fluoro-17-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[12-chloro-3-(difluoromethoxymethyl)-9-(difluoromethyl)-14-fluoro-17-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@H]1CN2CCCC2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n2)OC(C(F)F)CC2CCCC(COC(F)F)N32)C1.

What is the InChIKey of 2-amino-4-[12-chloro-3-(difluoromethoxymethyl)-9-(difluoromethyl)-14-fluoro-17-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is MDFGHVCJMVGOTR-JNTMIEKTSA-N. The full InChI is InChI=1S/C36H35ClF6N6O3S/c1-16-11-36(8-3-9-48(36)13-16)15-51-35-46-28-25-29(26(37)24(27(28)39)19-6-7-21(38)30-23(19)20(12-44)32(45)53-30)52-22(31(40)41)10-17-4-2-5-18(14-50-34(42)43)49(17)33(25)47-35/h6-7,16-18,22,31,34H,2-5,8-11,13-15,45H2,1H3/t16-,17?,18?,22?,36?/m1/s1.

What are the key properties of 2-amino-4-[12-chloro-3-(difluoromethoxymethyl)-9-(difluoromethyl)-14-fluoro-17-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[12-chloro-3-(difluoromethoxymethyl)-9-(difluoromethyl)-14-fluoro-17-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 781.22 g/mol, XLogP of 8.53, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[12-chloro-3-(difluoromethoxymethyl)-9-(difluoromethyl)-14-fluoro-17-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175612937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).