3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid

C22H20Cl2N4O3 — CID 69416298

IUPAC3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid
SMILESCc1cc(C)nc(NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIInChI=1S/C22H20Cl2N4O3/c1-12-7-13(2)26-19(8-12)28-18(22(30)31)9-14-3-5-15(6-4-14)27-21(29)20-16(23)10-25-11-17(20)24/h3-8,10-11,18H,9H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyXTGKAQJOADBXHN-UHFFFAOYSA-N
MW459.33 g/mol
LogP4.76
Rot. Bonds7

About 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid

3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid (PubChem CID 69416298) has the molecular formula C22H20Cl2N4O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid
PubChem CID69416298
Molecular FormulaC22H20Cl2N4O3
Molecular Weight459.33 g/mol
Exact Mass458.09
IUPAC Name3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid
SMILESCc1cc(C)nc(NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIInChI=1S/C22H20Cl2N4O3/c1-12-7-13(2)26-19(8-12)28-18(22(30)31)9-14-3-5-15(6-4-14)27-21(29)20-16(23)10-25-11-17(20)24/h3-8,10-11,18H,9H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyXTGKAQJOADBXHN-UHFFFAOYSA-N
XLogP4.76
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid
CID 69417118
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
(2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69419743
2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69419697
ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 12986828
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid
CID 11409756
(2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 87461915
ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 87940796
(2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 20773532
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid
CID 139922702
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid
CID 87462361

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid (CID 69416298) is 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid is Cc1cc(C)nc(NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1.
What is the InChIKey of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid?
The InChIKey is XTGKAQJOADBXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3/c1-12-7-13(2)26-19(8-12)28-18(22(30)31)9-14-3-5-15(6-4-14)27-21(29)20-16(23)10-25-11-17(20)24/h3-8,10-11,18H,9H2,1-2H3,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid?
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid has a molecular weight of 459.33 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 69416298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).