2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

C22H25F3N4O5 — CID 57246725

IUPAC2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(Cc2cccc(OC(F)(F)F)c2)C(=O)O)c1
InChIInChI=1S/C22H25F3N4O5/c1-14-7-9-27-18(10-14)26-8-3-6-19(30)28-13-20(31)29-17(21(32)33)12-15-4-2-5-16(11-15)34-22(23,24)25/h2,4-5,7,9-11,17H,3,6,8,12-13H2,1H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33)
InChIKeyWJKHTPIYUWPRGQ-UHFFFAOYSA-N
MW482.46 g/mol
LogP2.41
Rot. Bonds12

About 2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 57246725) has the molecular formula C22H25F3N4O5 and a molecular weight of 482.46 g/mol. Its IUPAC name is 2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID57246725
Molecular FormulaC22H25F3N4O5
Molecular Weight482.46 g/mol
Exact Mass482.18
IUPAC Name2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(Cc2cccc(OC(F)(F)F)c2)C(=O)O)c1
InChIInChI=1S/C22H25F3N4O5/c1-14-7-9-27-18(10-14)26-8-3-6-19(30)28-13-20(31)29-17(21(32)33)12-15-4-2-5-16(11-15)34-22(23,24)25/h2,4-5,7,9-11,17H,3,6,8,12-13H2,1H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33)
InChIKeyWJKHTPIYUWPRGQ-UHFFFAOYSA-N
XLogP2.41
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid with MolForge

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Related Compounds

2-[(5R)-4-(2-{3-[(6-methylpyridin-3-yl)oxy]phenyl}acetyl)-8-(trifluoromethyl)-1H,2H,3H,4H,5H-pyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
CID 72944991
3-[[4-[(4-Methyl-2-pyridyl)amino]butyrylamino]acetylamino]-3-[3-(trifluoromethoxy)phenyl]propionic acid
CID 11102917
(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16122691
cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 53373586
N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 117949072
N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 117949376
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid
CID 140859344
N-(2-Methoxy-ethyl)-N-[(4-methoxy-phenyl)-(3-methyl-butylcarbamoyl)-methyl]-N'-pyridin-2-yl-succinamide
CID 648402
N-[(4-Ethoxy-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl]-N-(2-methoxy-ethyl)-N'-pyridin-2-yl-succinamide
CID 3205178
3-(2-methoxyphenyl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}propanamide
CID 24792975
3-[[5-(Pyridin-2-ylamino)pentanoylamino]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 44300960
3-(4-Methoxyphenyl)-3-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoylamino]propanoic acid
CID 44300981

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 57246725) is 2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is Cc1ccnc(NCCCC(=O)NCC(=O)NC(Cc2cccc(OC(F)(F)F)c2)C(=O)O)c1.
What is the InChIKey of 2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is WJKHTPIYUWPRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O5/c1-14-7-9-27-18(10-14)26-8-3-6-19(30)28-13-20(31)29-17(21(32)33)12-15-4-2-5-16(11-15)34-22(23,24)25/h2,4-5,7,9-11,17H,3,6,8,12-13H2,1H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 482.46 g/mol, XLogP of 2.41, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 57246725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).