2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C33H33F4N7OS — CID 176939320

About 2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 176939320) has the molecular formula C33H33F4N7OS and a molecular weight of 651.73 g/mol. Its IUPAC name is 2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 176939320
• Molecular Formula: C33H33F4N7OS
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.24
• IUPAC Name: 2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC[C@@H]1CN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c(c34)CC[C@@H]2CN1
• InChI: InChI=1S/C33H33F4N7OS/c1-2-17-14-44-18(12-40-17)4-5-20-25-28(41-32(42-31(25)44)45-15-33-8-3-9-43(33)13-16(34)10-33)27(37)24(26(20)36)19-6-7-22(35)29-23(19)21(11-38)30(39)46-29/h6-7,16-18,40H,2-5,8-10,12-15,39H2,1H3/t16-,17-,18-,33+/m1/s1
• InChIKey: DFKAQSPUZGZSQX-BNPMPNMFSA-N
• XLogP: 5.84
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 176939320) is 2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC[C@@H]1CN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c(c34)CC[C@@H]2CN1.

What is the InChIKey of 2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is DFKAQSPUZGZSQX-BNPMPNMFSA-N. The full InChI is InChI=1S/C33H33F4N7OS/c1-2-17-14-44-18(12-40-17)4-5-20-25-28(41-32(42-31(25)44)45-15-33-8-3-9-43(33)13-16(34)10-33)27(37)24(26(20)36)19-6-7-22(35)29-23(19)21(11-38)30(39)46-29/h6-7,16-18,40H,2-5,8-10,12-15,39H2,1H3/t16-,17-,18-,33+/m1/s1.

What are the key properties of 2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 651.73 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176939320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).