cerium;4-[10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-iodo-2,5-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-3H-1-benzothiophen-3-id-2-amine

C32H30CeF5IN5O3S- — CID 170771868

About cerium;4-[10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-iodo-2,5-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-3H-1-benzothiophen-3-id-2-amine

cerium;4-[10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-iodo-2,5-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-3H-1-benzothiophen-3-id-2-amine (PubChem CID 170771868) has the molecular formula C32H30CeF5IN5O3S- and a molecular weight of 926.70 g/mol. Its IUPAC name is cerium;4-[10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-iodo-2,5-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-3H-1-benzothiophen-3-id-2-amine.

Molecular Properties

• Compound Name: cerium;4-[10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-iodo-2,5-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-3H-1-benzothiophen-3-id-2-amine
• PubChem CID: 170771868
• Molecular Formula: C32H30CeF5IN5O3S-
• Molecular Weight: 926.70 g/mol
• Exact Mass: 926.01
• IUPAC Name: cerium;4-[10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-iodo-2,5-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-3H-1-benzothiophen-3-id-2-amine
• SMILES: Nc1[c-]c2c(-c3c(I)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CC(F)F)C3CCCOCC3O4)ccc(F)c2s1.[Ce]
• InChI: InChI=1S/C32H30F5IN5O3S.Ce/c33-15-10-32(6-2-7-42(32)11-15)14-45-31-40-27-24-28(46-20-13-44-8-1-3-19(20)43(12-21(35)36)30(24)41-31)26(38)23(25(27)37)16-4-5-18(34)29-17(16)9-22(39)47-29;/h4-5,15,19-21H,1-3,6-8,10-14,39H2;/q-1;/t15-,19?,20?,32+;/m1./s1
• InChIKey: QDJSZWHFMHTWFI-SPWNFYMPSA-N
• XLogP: 6.74
• TPSA: 85.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.70
LogP ≤ 5	6.74
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 cerium;4-[10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-iodo-2,5-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-3H-1-benzothiophen-3-id-2-amine?

The IUPAC name of cerium;4-[10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-iodo-2,5-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-3H-1-benzothiophen-3-id-2-amine (CID 170771868) is cerium;4-[10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-iodo-2,5-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-3H-1-benzothiophen-3-id-2-amine.

What is the SMILES notation for cerium;4-[10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-iodo-2,5-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-3H-1-benzothiophen-3-id-2-amine?

The canonical SMILES for cerium;4-[10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-iodo-2,5-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-3H-1-benzothiophen-3-id-2-amine is Nc1[c-]c2c(-c3c(I)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CC(F)F)C3CCCOCC3O4)ccc(F)c2s1.[Ce].

What is the InChIKey of cerium;4-[10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-iodo-2,5-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-3H-1-benzothiophen-3-id-2-amine?

The InChIKey is QDJSZWHFMHTWFI-SPWNFYMPSA-N. The full InChI is InChI=1S/C32H30F5IN5O3S.Ce/c33-15-10-32(6-2-7-42(32)11-15)14-45-31-40-27-24-28(46-20-13-44-8-1-3-19(20)43(12-21(35)36)30(24)41-31)26(38)23(25(27)37)16-4-5-18(34)29-17(16)9-22(39)47-29;/h4-5,15,19-21H,1-3,6-8,10-14,39H2;/q-1;/t15-,19?,20?,32+;/m1./s1.

What are the key properties of cerium;4-[10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-iodo-2,5-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-3H-1-benzothiophen-3-id-2-amine?

cerium;4-[10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-iodo-2,5-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-3H-1-benzothiophen-3-id-2-amine has a molecular weight of 926.70 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cerium;4-[10-(2,2-difluoroethyl)-16-fluoro-13-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-iodo-2,5-dioxa-10,12,14-triazatetracyclo[9.7.1.03,9.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]-7-fluoro-3H-1-benzothiophen-3-id-2-amine is sourced from PubChem (CID 170771868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).