methyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

C20H22FN7O3 — CID 137288649

IUPACmethyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccnc(F)c2)CC1
InChIInChI=1S/C20H22FN7O3/c1-31-19(30)28-10-5-20(4-7-22,6-11-28)27-14-3-9-25-18(29)16(14)17(23)26-13-2-8-24-15(21)12-13/h2-3,8-9,12H,4-6,10-11H2,1H3,(H2,23,24,26)(H2,25,27,29)
InChIKeyIVFKSLNYYKHNRT-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.87
Rot. Bonds5

About methyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

methyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 137288649) has the molecular formula C20H22FN7O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is methyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID137288649
Molecular FormulaC20H22FN7O3
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC Namemethyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccnc(F)c2)CC1
InChIInChI=1S/C20H22FN7O3/c1-31-19(30)28-10-5-20(4-7-22,6-11-28)27-14-3-9-25-18(29)16(14)17(23)26-13-2-8-24-15(21)12-13/h2-3,8-9,12H,4-6,10-11H2,1H3,(H2,23,24,26)(H2,25,27,29)
InChIKeyIVFKSLNYYKHNRT-UHFFFAOYSA-N
XLogP1.87
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 137288649) is methyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccnc(F)c2)CC1.
What is the InChIKey of methyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is IVFKSLNYYKHNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O3/c1-31-19(30)28-10-5-20(4-7-22,6-11-28)27-14-3-9-25-18(29)16(14)17(23)26-13-2-8-24-15(21)12-13/h2-3,8-9,12H,4-6,10-11H2,1H3,(H2,23,24,26)(H2,25,27,29).
What are the key properties of methyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
methyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 427.44 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137288649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).