5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid

C25H23ClF2N2O5 — CID 168853654

IUPAC5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCC[C@@H](c1ccc(OC)c(OC)c1Cl)N(Cc1ccc(C(=O)O)nc1)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C25H23ClF2N2O5/c1-4-20(18-6-8-21(34-2)23(35-3)22(18)26)30(13-14-5-7-19(25(32)33)29-12-14)24(31)15-9-16(27)11-17(28)10-15/h5-12,20H,4,13H2,1-3H3,(H,32,33)/t20-/m0/s1
InChIKeyCORVJOXKYNMVKZ-FQEVSTJZSA-N
MW504.92 g/mol
LogP5.52
Rot. Bonds9

About 5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid

5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 168853654) has the molecular formula C25H23ClF2N2O5 and a molecular weight of 504.92 g/mol. Its IUPAC name is 5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID168853654
Molecular FormulaC25H23ClF2N2O5
Molecular Weight504.92 g/mol
Exact Mass504.13
IUPAC Name5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCC[C@@H](c1ccc(OC)c(OC)c1Cl)N(Cc1ccc(C(=O)O)nc1)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C25H23ClF2N2O5/c1-4-20(18-6-8-21(34-2)23(35-3)22(18)26)30(13-14-5-7-19(25(32)33)29-12-14)24(31)15-9-16(27)11-17(28)10-15/h5-12,20H,4,13H2,1-3H3,(H,32,33)/t20-/m0/s1
InChIKeyCORVJOXKYNMVKZ-FQEVSTJZSA-N
XLogP5.52
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.92
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

5-[[[(1R)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 168853792
3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 170058725
methyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate
CID 166869395
2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)-N,N-diethylacetamide
CID 63630984
5-[(2-methoxyphenoxy)methyl]pyridine-2-carboxylic acid
CID 117213246
1-(2-chloro-3,4-dimethoxyphenyl)-N-ethyl-N-methylethane-1,2-diamine
CID 63631489
2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 119955341
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-fluoro-N-methylpyridine-2-carboxamide
CID 84600803
N-benzyl-3,4,5-trimethoxy-N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]benzamide
CID 52501698
methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 71905565
N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 166869367
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid (CID 168853654) is 5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid is CC[C@@H](c1ccc(OC)c(OC)c1Cl)N(Cc1ccc(C(=O)O)nc1)C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is CORVJOXKYNMVKZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23ClF2N2O5/c1-4-20(18-6-8-21(34-2)23(35-3)22(18)26)30(13-14-5-7-19(25(32)33)29-12-14)24(31)15-9-16(27)11-17(28)10-15/h5-12,20H,4,13H2,1-3H3,(H,32,33)/t20-/m0/s1.
What are the key properties of 5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 504.92 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 168853654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).