methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate

C19H31F2N3O2 — CID 166106837

IUPACmethyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate
SMILESCCc1ccc(CCCCN(CCCC(=O)OC)CC(F)F)nc1NC
InChIInChI=1S/C19H31F2N3O2/c1-4-15-10-11-16(23-19(15)22-2)8-5-6-12-24(14-17(20)21)13-7-9-18(25)26-3/h10-11,17H,4-9,12-14H2,1-3H3,(H,22,23)
InChIKeyIZKBNKMLSXMPFO-UHFFFAOYSA-N
MW371.47 g/mol
LogP3.53
Rot. Bonds13

About methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate

methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate (PubChem CID 166106837) has the molecular formula C19H31F2N3O2 and a molecular weight of 371.47 g/mol. Its IUPAC name is methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate
PubChem CID166106837
Molecular FormulaC19H31F2N3O2
Molecular Weight371.47 g/mol
Exact Mass371.24
IUPAC Namemethyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate
SMILESCCc1ccc(CCCCN(CCCC(=O)OC)CC(F)F)nc1NC
InChIInChI=1S/C19H31F2N3O2/c1-4-15-10-11-16(23-19(15)22-2)8-5-6-12-24(14-17(20)21)13-7-9-18(25)26-3/h10-11,17H,4-9,12-14H2,1-3H3,(H,22,23)
InChIKeyIZKBNKMLSXMPFO-UHFFFAOYSA-N
XLogP3.53
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate with MolForge

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Related Compounds

methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate
CID 153342613
2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid
CID 176963005
ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid
CID 176962174
2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid
CID 176962027
4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane
CID 176961920
4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid
CID 176962357
2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid
CID 153342771
1-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butylamino]propan-2-ol
CID 176962785
3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol
CID 171832857
4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid
CID 166106793
methyl 5-(1,8-naphthyridin-2-yl)pentanoate
CID 11447926
cyclobutane;[5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]-2-hydroxypent-1-en-3-yl]azanide;yttrium
CID 171832856

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate?
The IUPAC name of methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate (CID 166106837) is methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate.
What is the SMILES notation for methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate?
The canonical SMILES for methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate is CCc1ccc(CCCCN(CCCC(=O)OC)CC(F)F)nc1NC.
What is the InChIKey of methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate?
The InChIKey is IZKBNKMLSXMPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F2N3O2/c1-4-15-10-11-16(23-19(15)22-2)8-5-6-12-24(14-17(20)21)13-7-9-18(25)26-3/h10-11,17H,4-9,12-14H2,1-3H3,(H,22,23).
What are the key properties of methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate?
methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate has a molecular weight of 371.47 g/mol, XLogP of 3.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate is sourced from PubChem (CID 166106837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).