methyl 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate

C19H22FN7O4 — CID 146028335

IUPACmethyl 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)nc1
InChIInChI=1S/C19H22FN7O4/c1-30-17(28)12-2-3-14(24-10-12)26-6-8-27(9-7-26)16-15(20)13(4-5-23-16)11-31-19(29)25-18(21)22/h2-5,10H,6-9,11H2,1H3,(H4,21,22,25,29)
InChIKeySVNLUUKJANTQHU-UHFFFAOYSA-N
MW431.43 g/mol
LogP0.64
Rot. Bonds5

About methyl 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate

methyl 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 146028335) has the molecular formula C19H22FN7O4 and a molecular weight of 431.43 g/mol. Its IUPAC name is methyl 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID146028335
Molecular FormulaC19H22FN7O4
Molecular Weight431.43 g/mol
Exact Mass431.17
IUPAC Namemethyl 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)nc1
InChIInChI=1S/C19H22FN7O4/c1-30-17(28)12-2-3-14(24-10-12)26-6-8-27(9-7-26)16-15(20)13(4-5-23-16)11-31-19(29)25-18(21)22/h2-5,10H,6-9,11H2,1H3,(H4,21,22,25,29)
InChIKeySVNLUUKJANTQHU-UHFFFAOYSA-N
XLogP0.64
TPSA149.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate (CID 146028335) is methyl 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)nc1.
What is the InChIKey of methyl 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is SVNLUUKJANTQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O4/c1-30-17(28)12-2-3-14(24-10-12)26-6-8-27(9-7-26)16-15(20)13(4-5-23-16)11-31-19(29)25-18(21)22/h2-5,10H,6-9,11H2,1H3,(H4,21,22,25,29).
What are the key properties of methyl 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
methyl 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 431.43 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[4-(diaminomethylidenecarbamoyloxymethyl)-3-fluoro-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 146028335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).