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

C33H32FN3O4 — CID 155379261

IUPAC(3S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CN1CC[C@H](C(=O)O)C1
InChIInChI=1S/C33H32FN3O4/c1-20-24(23-16-28(34)27(31(17-23)41-3)19-37-15-13-22(18-37)33(39)40)8-6-9-25(20)26-10-7-12-29(21(26)2)36-32(38)30-11-4-5-14-35-30/h4-12,14,16-17,22H,13,15,18-19H2,1-3H3,(H,36,38)(H,39,40)/t22-/m0/s1
InChIKeyGZTBCZNXERFIMJ-QFIPXVFZSA-N
MW553.63 g/mol
LogP6.34
Rot. Bonds8

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

(3S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155379261) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is (3S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID155379261
Molecular FormulaC33H32FN3O4
Molecular Weight553.63 g/mol
Exact Mass553.24
IUPAC Name(3S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CN1CC[C@H](C(=O)O)C1
InChIInChI=1S/C33H32FN3O4/c1-20-24(23-16-28(34)27(31(17-23)41-3)19-37-15-13-22(18-37)33(39)40)8-6-9-25(20)26-10-7-12-29(21(26)2)36-32(38)30-11-4-5-14-35-30/h4-12,14,16-17,22H,13,15,18-19H2,1-3H3,(H,36,38)(H,39,40)/t22-/m0/s1
InChIKeyGZTBCZNXERFIMJ-QFIPXVFZSA-N
XLogP6.34
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9682968, Example-17-8
CID 90467897
4-[[6-(2-Ethylbutylcarbamoyl)-3-propylindol-1-yl]methyl]-3-methoxybenzoic acid
CID 10026794
4-[[6-(2-Ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid
CID 10047878
3-[[4-[1-[6-(4-Methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189575
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189576
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid
CID 46179279
3-[(1-Acetylindole-3-carbonyl)amino]-5-(3-methoxyphenyl)benzoic acid
CID 141736369
(3S)-3-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 60141088
(3S)-3-[[6-(2-fluoro-5-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 60141089
1-[[2-Fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 155288153
6-[[3-[3-[3-Fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid
CID 155288175
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methylpyridine-2-carboxamide
CID 155288242

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 155379261) is (3S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CN1CC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GZTBCZNXERFIMJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H32FN3O4/c1-20-24(23-16-28(34)27(31(17-23)41-3)19-37-15-13-22(18-37)33(39)40)8-6-9-25(20)26-10-7-12-29(21(26)2)36-32(38)30-11-4-5-14-35-30/h4-12,14,16-17,22H,13,15,18-19H2,1-3H3,(H,36,38)(H,39,40)/t22-/m0/s1.
What are the key properties of (3S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 553.63 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155379261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).