methyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate

C21H22F2N4O4 — CID 167448406

IUPACmethyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc(C(=O)N3CCC(F)(F)CC3)cc2NC(C)=O)cc1
InChIInChI=1S/C21H22F2N4O4/c1-13(28)25-17-11-15(19(29)27-9-7-21(22,23)8-10-27)12-24-18(17)26-16-5-3-14(4-6-16)20(30)31-2/h3-6,11-12H,7-10H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyPMYIJASMRJHOFI-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.44
Rot. Bonds5

About methyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate

methyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate (PubChem CID 167448406) has the molecular formula C21H22F2N4O4 and a molecular weight of 432.43 g/mol. Its IUPAC name is methyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate
PubChem CID167448406
Molecular FormulaC21H22F2N4O4
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Namemethyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc(C(=O)N3CCC(F)(F)CC3)cc2NC(C)=O)cc1
InChIInChI=1S/C21H22F2N4O4/c1-13(28)25-17-11-15(19(29)27-9-7-21(22,23)8-10-27)12-24-18(17)26-16-5-3-14(4-6-16)20(30)31-2/h3-6,11-12H,7-10H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyPMYIJASMRJHOFI-UHFFFAOYSA-N
XLogP3.44
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate 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

(4,4-difluoropiperidin-1-yl)-(5-fluoro-6-methyl-3-pyridinyl)methanone
CID 168987947
methyl 4-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109252166
ethane;[6-(4-methoxyanilino)-5-methyl-3-pyridinyl]-piperidin-1-ylmethanone
CID 163260959
methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate
CID 109215649
methyl 4-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]benzoate
CID 109228503
methyl 4-[(5-amino-3-methyl-2-pyridinyl)amino]benzoate
CID 82482908
methyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate
CID 109104507
methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109218594
ethane;methyl 4-[[1-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-5-methanimidoyl-6-oxopyrimidin-4-yl]amino]benzoate
CID 145116396
methyl 4-chloro-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]benzoate
CID 109153479
(8-bromoquinolin-3-yl)-(4,4-difluoropiperidin-1-yl)methanone
CID 154667126
methyl 4-[[5-(4-methylpiperidine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate
CID 109103267

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate (CID 167448406) is methyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2ncc(C(=O)N3CCC(F)(F)CC3)cc2NC(C)=O)cc1.
What is the InChIKey of methyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate?
The InChIKey is PMYIJASMRJHOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4/c1-13(28)25-17-11-15(19(29)27-9-7-21(22,23)8-10-27)12-24-18(17)26-16-5-3-14(4-6-16)20(30)31-2/h3-6,11-12H,7-10H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of methyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate?
methyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate has a molecular weight of 432.43 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-acetamido-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 167448406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).