2-amino-4-[5-(aziridine-2-carbonyl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H32ClF3N8O3S — CID 175612982

About 2-amino-4-[5-(aziridine-2-carbonyl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[5-(aziridine-2-carbonyl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175612982) has the molecular formula C34H32ClF3N8O3S and a molecular weight of 725.20 g/mol. Its IUPAC name is 2-amino-4-[5-(aziridine-2-carbonyl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[5-(aziridine-2-carbonyl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175612982
• Molecular Formula: C34H32ClF3N8O3S
• Molecular Weight: 725.20 g/mol
• Exact Mass: 724.20
• IUPAC Name: 2-amino-4-[5-(aziridine-2-carbonyl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CN1c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c(c23)OCC2CN(C(=O)C3CN3)CC21
• InChI: InChI=1S/C34H32ClF3N8O3S/c1-44-21-12-45(32(47)20-9-41-20)10-15(21)13-48-28-24-27(42-33(43-31(24)44)49-14-34-5-2-6-46(34)11-16(36)7-34)26(38)23(25(28)35)17-3-4-19(37)29-22(17)18(8-39)30(40)50-29/h3-4,15-16,20-21,41H,2,5-7,9-14,40H2,1H3/t15?,16-,20?,21?,34+/m1/s1
• InChIKey: DXTSANGHRMNDKJ-WPNHQXKSSA-N
• XLogP: 4.48
• TPSA: 142.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.20
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(aziridine-2-carbonyl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[5-(aziridine-2-carbonyl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175612982) is 2-amino-4-[5-(aziridine-2-carbonyl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]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-[5-(aziridine-2-carbonyl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[5-(aziridine-2-carbonyl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CN1c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c(c23)OCC2CN(C(=O)C3CN3)CC21.

What is the InChIKey of 2-amino-4-[5-(aziridine-2-carbonyl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is DXTSANGHRMNDKJ-WPNHQXKSSA-N. The full InChI is InChI=1S/C34H32ClF3N8O3S/c1-44-21-12-45(32(47)20-9-41-20)10-15(21)13-48-28-24-27(42-33(43-31(24)44)49-14-34-5-2-6-46(34)11-16(36)7-34)26(38)23(25(28)35)17-3-4-19(37)29-22(17)18(8-39)30(40)50-29/h3-4,15-16,20-21,41H,2,5-7,9-14,40H2,1H3/t15?,16-,20?,21?,34+/m1/s1.

What are the key properties of 2-amino-4-[5-(aziridine-2-carbonyl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[5-(aziridine-2-carbonyl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 725.20 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-(aziridine-2-carbonyl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175612982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).