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

C31H28FN3O4 — CID 155379581

IUPAC1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C31H28FN3O4/c1-19-24(20-7-5-8-23(13-20)34-30(36)28-11-3-4-12-33-28)9-6-10-25(19)21-14-27(32)26(29(15-21)39-2)18-35-16-22(17-35)31(37)38/h3-15,22H,16-18H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyUMSSVZAJZJVSRB-UHFFFAOYSA-N
MW525.58 g/mol
LogP5.64
Rot. Bonds8

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

1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155379581) has the molecular formula C31H28FN3O4 and a molecular weight of 525.58 g/mol. Its IUPAC name is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID155379581
Molecular FormulaC31H28FN3O4
Molecular Weight525.58 g/mol
Exact Mass525.21
IUPAC Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C31H28FN3O4/c1-19-24(20-7-5-8-23(13-20)34-30(36)28-11-3-4-12-33-28)9-6-10-25(19)21-14-27(32)26(29(15-21)39-2)18-35-16-22(17-35)31(37)38/h3-15,22H,16-18H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyUMSSVZAJZJVSRB-UHFFFAOYSA-N
XLogP5.64
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 155379250
1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 155379392
1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 155379393
(3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 155379471
N-[1-[[3-(2-methoxyphenyl)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 134800740
N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide
CID 155288557
2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-dicarboxamide
CID 155379242
4-(2-anilino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 66900294
5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122353
1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidine-3-carboxylic acid
CID 67515916
N-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide
CID 18695632
1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid
CID 155379160

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 155379581) is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3)c2C)cc(F)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is UMSSVZAJZJVSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O4/c1-19-24(20-7-5-8-23(13-20)34-30(36)28-11-3-4-12-33-28)9-6-10-25(19)21-14-27(32)26(29(15-21)39-2)18-35-16-22(17-35)31(37)38/h3-15,22H,16-18H2,1-2H3,(H,34,36)(H,37,38).
What are the key properties of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 525.58 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155379581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).