[3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

C19H23FN8O3 — CID 146028280

IUPAC[3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCNC(=O)c1ccc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)nc1
InChIInChI=1S/C19H23FN8O3/c1-23-17(29)12-2-3-14(25-10-12)27-6-8-28(9-7-27)16-15(20)13(4-5-24-16)11-31-19(30)26-18(21)22/h2-5,10H,6-9,11H2,1H3,(H,23,29)(H4,21,22,26,30)
InChIKeySYPUWCJEBZLHBX-UHFFFAOYSA-N
MW430.44 g/mol
LogP0.21
Rot. Bonds5

About [3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

[3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028280) has the molecular formula C19H23FN8O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is [3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028280
Molecular FormulaC19H23FN8O3
Molecular Weight430.44 g/mol
Exact Mass430.19
IUPAC Name[3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCNC(=O)c1ccc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)nc1
InChIInChI=1S/C19H23FN8O3/c1-23-17(29)12-2-3-14(25-10-12)27-6-8-28(9-7-27)16-15(20)13(4-5-24-16)11-31-19(30)26-18(21)22/h2-5,10H,6-9,11H2,1H3,(H,23,29)(H4,21,22,26,30)
InChIKeySYPUWCJEBZLHBX-UHFFFAOYSA-N
XLogP0.21
TPSA152.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 146028280) is [3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is CNC(=O)c1ccc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)nc1.
What is the InChIKey of [3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is SYPUWCJEBZLHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN8O3/c1-23-17(29)12-2-3-14(25-10-12)27-6-8-28(9-7-27)16-15(20)13(4-5-24-16)11-31-19(30)26-18(21)22/h2-5,10H,6-9,11H2,1H3,(H,23,29)(H4,21,22,26,30).
What are the key properties of [3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 430.44 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).