3-[7-(2-amino-7-fluoro-3H-1-benzothiophen-3-id-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-iodo-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-2,2-difluoropropanenitrile;cerium

C29H23CeF5IN6O2S- — CID 169181938

About 3-[7-(2-amino-7-fluoro-3H-1-benzothiophen-3-id-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-iodo-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-2,2-difluoropropanenitrile;cerium

3-[7-(2-amino-7-fluoro-3H-1-benzothiophen-3-id-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-iodo-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-2,2-difluoropropanenitrile;cerium (PubChem CID 169181938) has the molecular formula C29H23CeF5IN6O2S- and a molecular weight of 881.62 g/mol. Its IUPAC name is 3-[7-(2-amino-7-fluoro-3H-1-benzothiophen-3-id-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-iodo-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-2,2-difluoropropanenitrile;cerium.

Molecular Properties

• Compound Name: 3-[7-(2-amino-7-fluoro-3H-1-benzothiophen-3-id-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-iodo-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-2,2-difluoropropanenitrile;cerium
• PubChem CID: 169181938
• Molecular Formula: C29H23CeF5IN6O2S-
• Molecular Weight: 881.62 g/mol
• Exact Mass: 880.96
• IUPAC Name: 3-[7-(2-amino-7-fluoro-3H-1-benzothiophen-3-id-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-iodo-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-2,2-difluoropropanenitrile;cerium
• SMILES: N#CC(F)(F)CN1CCOc2c(I)c(-c3ccc(F)c4sc(N)[c-]c34)c(F)c3nc(OC[C@@]45CCCN4CC(F)C5)nc1c23.[Ce]
• InChI: InChI=1S/C29H23F5IN6O2S.Ce/c30-14-9-28(4-1-5-41(28)10-14)13-43-27-38-23-20-24(42-7-6-40(26(20)39-27)12-29(33,34)11-36)22(35)19(21(23)32)15-2-3-17(31)25-16(15)8-18(37)44-25;/h2-3,14H,1,4-7,9-10,12-13,37H2;/q-1;/t14?,28-;/m0./s1
• InChIKey: HRHDILNFFFAEKM-VJEBMUFDSA-N
• XLogP: 6.09
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.62
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-amino-7-fluoro-3H-1-benzothiophen-3-id-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-iodo-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-2,2-difluoropropanenitrile;cerium?

The IUPAC name of 3-[7-(2-amino-7-fluoro-3H-1-benzothiophen-3-id-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-iodo-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-2,2-difluoropropanenitrile;cerium (CID 169181938) is 3-[7-(2-amino-7-fluoro-3H-1-benzothiophen-3-id-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-iodo-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-2,2-difluoropropanenitrile;cerium.

What is the SMILES notation for 3-[7-(2-amino-7-fluoro-3H-1-benzothiophen-3-id-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-iodo-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-2,2-difluoropropanenitrile;cerium?

The canonical SMILES for 3-[7-(2-amino-7-fluoro-3H-1-benzothiophen-3-id-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-iodo-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-2,2-difluoropropanenitrile;cerium is N#CC(F)(F)CN1CCOc2c(I)c(-c3ccc(F)c4sc(N)[c-]c34)c(F)c3nc(OC[C@@]45CCCN4CC(F)C5)nc1c23.[Ce].

What is the InChIKey of 3-[7-(2-amino-7-fluoro-3H-1-benzothiophen-3-id-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-iodo-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-2,2-difluoropropanenitrile;cerium?

The InChIKey is HRHDILNFFFAEKM-VJEBMUFDSA-N. The full InChI is InChI=1S/C29H23F5IN6O2S.Ce/c30-14-9-28(4-1-5-41(28)10-14)13-43-27-38-23-20-24(42-7-6-40(26(20)39-27)12-29(33,34)11-36)22(35)19(21(23)32)15-2-3-17(31)25-16(15)8-18(37)44-25;/h2-3,14H,1,4-7,9-10,12-13,37H2;/q-1;/t14?,28-;/m0./s1.

What are the key properties of 3-[7-(2-amino-7-fluoro-3H-1-benzothiophen-3-id-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-iodo-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-2,2-difluoropropanenitrile;cerium?

3-[7-(2-amino-7-fluoro-3H-1-benzothiophen-3-id-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-iodo-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-2,2-difluoropropanenitrile;cerium has a molecular weight of 881.62 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(2-amino-7-fluoro-3H-1-benzothiophen-3-id-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-iodo-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-2,2-difluoropropanenitrile;cerium is sourced from PubChem (CID 169181938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).