2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide

C31H38F4N6O2 — CID 164869164

IUPAC2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
SMILES[H]/N=C(/C(F)C1(c2cccc(N3Cc4c(cc(CN5CCN(C)C(C(C)C)C5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C31H38F4N6O2/c1-19(2)26-15-40(9-8-38(26)3)13-20-10-23-24(25(11-20)31(33,34)35)14-41(29(23)42)22-7-5-6-21(12-22)30(16-43-17-30)27(32)28(37)39(4)18-36/h5-7,10-12,18-19,26-27,36-37H,8-9,13-17H2,1-4H3/b36-18+,37-28-
InChIKeyKEYNNPKBFAGECE-YAFKIECHSA-N
MW602.68 g/mol
LogP4.76
Rot. Bonds8

About 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide

2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide (PubChem CID 164869164) has the molecular formula C31H38F4N6O2 and a molecular weight of 602.68 g/mol. Its IUPAC name is 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide.

Molecular Properties

Compound Name2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
PubChem CID164869164
Molecular FormulaC31H38F4N6O2
Molecular Weight602.68 g/mol
Exact Mass602.30
IUPAC Name2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
SMILES[H]/N=C(/C(F)C1(c2cccc(N3Cc4c(cc(CN5CCN(C)C(C(C)C)C5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C31H38F4N6O2/c1-19(2)26-15-40(9-8-38(26)3)13-20-10-23-24(25(11-20)31(33,34)35)14-41(29(23)42)22-7-5-6-21(12-22)30(16-43-17-30)27(32)28(37)39(4)18-36/h5-7,10-12,18-19,26-27,36-37H,8-9,13-17H2,1-4H3/b36-18+,37-28-
InChIKeyKEYNNPKBFAGECE-YAFKIECHSA-N
XLogP4.76
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?
The IUPAC name of 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide (CID 164869164) is 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide.
What is the SMILES notation for 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?
The canonical SMILES for 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide is [H]/N=C(/C(F)C1(c2cccc(N3Cc4c(cc(CN5CCN(C)C(C(C)C)C5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H].
What is the InChIKey of 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?
The InChIKey is KEYNNPKBFAGECE-YAFKIECHSA-N. The full InChI is InChI=1S/C31H38F4N6O2/c1-19(2)26-15-40(9-8-38(26)3)13-20-10-23-24(25(11-20)31(33,34)35)14-41(29(23)42)22-7-5-6-21(12-22)30(16-43-17-30)27(32)28(37)39(4)18-36/h5-7,10-12,18-19,26-27,36-37H,8-9,13-17H2,1-4H3/b36-18+,37-28-.
What are the key properties of 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?
2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide has a molecular weight of 602.68 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide is sourced from PubChem (CID 164869164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).