2-amino-4-[12-chloro-2-(2,2-difluoroethyl)-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H33ClF4N6O3S — CID 175612927

About 2-amino-4-[12-chloro-2-(2,2-difluoroethyl)-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[12-chloro-2-(2,2-difluoroethyl)-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175612927) has the molecular formula C34H33ClF4N6O3S and a molecular weight of 717.19 g/mol. Its IUPAC name is 2-amino-4-[12-chloro-2-(2,2-difluoroethyl)-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.03,9.015,19]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-2-(2,2-difluoroethyl)-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175612927
• Molecular Formula: C34H33ClF4N6O3S
• Molecular Weight: 717.19 g/mol
• Exact Mass: 716.20
• IUPAC Name: 2-amino-4-[12-chloro-2-(2,2-difluoroethyl)-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-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)OC2CCCOCC2N3CC(F)F)C1
• InChI: InChI=1S/C34H33ClF4N6O3S/c1-16-10-34(7-3-8-44(34)12-16)15-47-33-42-28-25-29(48-21-4-2-9-46-14-20(21)45(13-22(37)38)32(25)43-33)26(35)24(27(28)39)17-5-6-19(36)30-23(17)18(11-40)31(41)49-30/h5-6,16,20-22H,2-4,7-10,12-15,41H2,1H3/t16-,20?,21?,34+/m1/s1
• InChIKey: YULPFRKODVUSNG-NMEAFUPUSA-N
• XLogP: 7.16
• TPSA: 109.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.19
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[12-chloro-2-(2,2-difluoroethyl)-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.03,9.015,19]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-2-(2,2-difluoroethyl)-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175612927) is 2-amino-4-[12-chloro-2-(2,2-difluoroethyl)-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.03,9.015,19]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-2-(2,2-difluoroethyl)-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.03,9.015,19]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-2-(2,2-difluoroethyl)-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-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)OC2CCCOCC2N3CC(F)F)C1.

What is the InChIKey of 2-amino-4-[12-chloro-2-(2,2-difluoroethyl)-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is YULPFRKODVUSNG-NMEAFUPUSA-N. The full InChI is InChI=1S/C34H33ClF4N6O3S/c1-16-10-34(7-3-8-44(34)12-16)15-47-33-42-28-25-29(48-21-4-2-9-46-14-20(21)45(13-22(37)38)32(25)43-33)26(35)24(27(28)39)17-5-6-19(36)30-23(17)18(11-40)31(41)49-30/h5-6,16,20-22H,2-4,7-10,12-15,41H2,1H3/t16-,20?,21?,34+/m1/s1.

What are the key properties of 2-amino-4-[12-chloro-2-(2,2-difluoroethyl)-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[12-chloro-2-(2,2-difluoroethyl)-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 717.19 g/mol, XLogP of 7.16, 6 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-2-(2,2-difluoroethyl)-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175612927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).