5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one

C39H41Cl2FN6O4 — CID 175512898

About 5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one

5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one (PubChem CID 175512898) has the molecular formula C39H41Cl2FN6O4 and a molecular weight of 747.70 g/mol. Its IUPAC name is 5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
• PubChem CID: 175512898
• Molecular Formula: C39H41Cl2FN6O4
• Molecular Weight: 747.70 g/mol
• Exact Mass: 746.26
• IUPAC Name: 5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
• SMILES: COc1cccc(C2=CC=C(CNC[C@H]3CCC(=O)N3)C(F)(c3ccnc(-c4ccc5c(c4)CN(CCNC[C@@H]4CCC(=O)N4)C5=O)c3Cl)C2Cl)c1
• InChI: InChI=1S/C39H41Cl2FN6O4/c1-52-29-4-2-3-23(18-29)30-10-6-26(19-44-21-28-8-12-34(50)47-28)39(42,37(30)41)32-13-14-45-36(35(32)40)24-5-9-31-25(17-24)22-48(38(31)51)16-15-43-20-27-7-11-33(49)46-27/h2-6,9-10,13-14,17-18,27-28,37,43-44H,7-8,11-12,15-16,19-22H2,1H3,(H,46,49)(H,47,50)/t27-,28+,37?,39?/m0/s1
• InChIKey: SNXLICZTHKDPFS-CYVQGMKFSA-N
• XLogP: 4.90
• TPSA: 124.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.70
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?

The IUPAC name of 5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one (CID 175512898) is 5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one.

What is the SMILES notation for 5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?

The canonical SMILES for 5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one is COc1cccc(C2=CC=C(CNC[C@H]3CCC(=O)N3)C(F)(c3ccnc(-c4ccc5c(c4)CN(CCNC[C@@H]4CCC(=O)N4)C5=O)c3Cl)C2Cl)c1.

What is the InChIKey of 5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?

The InChIKey is SNXLICZTHKDPFS-CYVQGMKFSA-N. The full InChI is InChI=1S/C39H41Cl2FN6O4/c1-52-29-4-2-3-23(18-29)30-10-6-26(19-44-21-28-8-12-34(50)47-28)39(42,37(30)41)32-13-14-45-36(35(32)40)24-5-9-31-25(17-24)22-48(38(31)51)16-15-43-20-27-7-11-33(49)46-27/h2-6,9-10,13-14,17-18,27-28,37,43-44H,7-8,11-12,15-16,19-22H2,1H3,(H,46,49)(H,47,50)/t27-,28+,37?,39?/m0/s1.

What are the key properties of 5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?

5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one has a molecular weight of 747.70 g/mol, XLogP of 4.90, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 175512898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).