5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one

C38H38Cl2FN7O4 — CID 170697309

IUPAC5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCNC[C@@H]4CCC(=O)N4)C5=O)c3Cl)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C38H38Cl2FN7O4/c1-52-37-29(19-43-18-24-7-10-33(50)46-24)30(41)16-31(47-37)28-4-2-3-26(34(28)39)27-11-12-44-36(35(27)40)21-5-8-25-22(15-21)20-48(38(25)51)14-13-42-17-23-6-9-32(49)45-23/h2-5,8,11-12,15-16,23-24,42-43H,6-7,9-10,13-14,17-20H2,1H3,(H,45,49)(H,46,50)/t23-,24-/m0/s1
InChIKeyJNJZFPXSMHMFSP-ZEQRLZLVSA-N
MW746.67 g/mol
LogP5.12
Rot. Bonds13

About 5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one

5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one (PubChem CID 170697309) has the molecular formula C38H38Cl2FN7O4 and a molecular weight of 746.67 g/mol. Its IUPAC name is 5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
PubChem CID170697309
Molecular FormulaC38H38Cl2FN7O4
Molecular Weight746.67 g/mol
Exact Mass745.23
IUPAC Name5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCNC[C@@H]4CCC(=O)N4)C5=O)c3Cl)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C38H38Cl2FN7O4/c1-52-37-29(19-43-18-24-7-10-33(50)46-24)30(41)16-31(47-37)28-4-2-3-26(34(28)39)27-11-12-44-36(35(27)40)21-5-8-25-22(15-21)20-48(38(25)51)14-13-42-17-23-6-9-32(49)45-23/h2-5,8,11-12,15-16,23-24,42-43H,6-7,9-10,13-14,17-20H2,1H3,(H,45,49)(H,46,50)/t23-,24-/m0/s1
InChIKeyJNJZFPXSMHMFSP-ZEQRLZLVSA-N
XLogP5.12
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.67
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?
The IUPAC name of 5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one (CID 170697309) is 5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-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-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCNC[C@@H]4CCC(=O)N4)C5=O)c3Cl)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of 5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?
The InChIKey is JNJZFPXSMHMFSP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C38H38Cl2FN7O4/c1-52-37-29(19-43-18-24-7-10-33(50)46-24)30(41)16-31(47-37)28-4-2-3-26(34(28)39)27-11-12-44-36(35(27)40)21-5-8-25-22(15-21)20-48(38(25)51)14-13-42-17-23-6-9-32(49)45-23/h2-5,8,11-12,15-16,23-24,42-43H,6-7,9-10,13-14,17-20H2,1H3,(H,45,49)(H,46,50)/t23-,24-/m0/s1.
What are the key properties of 5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?
5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one has a molecular weight of 746.67 g/mol, XLogP of 5.12, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 170697309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).