1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid

C31H29FN4O4 — CID 155288318

IUPAC1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccncn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C31H29FN4O4/c1-18-22(20-12-26(32)25(29(13-20)40-3)16-36-14-21(15-36)31(38)39)6-4-7-23(18)24-8-5-9-27(19(24)2)35-30(37)28-10-11-33-17-34-28/h4-13,17,21H,14-16H2,1-3H3,(H,35,37)(H,38,39)
InChIKeyZJWKJOHKYULBKK-UHFFFAOYSA-N
MW540.60 g/mol
LogP5.34
Rot. Bonds8

About 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155288318) has the molecular formula C31H29FN4O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID155288318
Molecular FormulaC31H29FN4O4
Molecular Weight540.60 g/mol
Exact Mass540.22
IUPAC Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccncn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C31H29FN4O4/c1-18-22(20-12-26(32)25(29(13-20)40-3)16-36-14-21(15-36)31(38)39)6-4-7-23(18)24-8-5-9-27(19(24)2)35-30(37)28-10-11-33-17-34-28/h4-13,17,21H,14-16H2,1-3H3,(H,35,37)(H,38,39)
InChIKeyZJWKJOHKYULBKK-UHFFFAOYSA-N
XLogP5.34
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 155288318) is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccncn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZJWKJOHKYULBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-18-22(20-12-26(32)25(29(13-20)40-3)16-36-14-21(15-36)31(38)39)6-4-7-23(18)24-8-5-9-27(19(24)2)35-30(37)28-10-11-33-17-34-28/h4-13,17,21H,14-16H2,1-3H3,(H,35,37)(H,38,39).
What are the key properties of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 540.60 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155288318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).