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

C21H26FN7O3 — CID 146028358

IUPAC[2-[4-[4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCN(C)C(=O)c1ccc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)cc1
InChIInChI=1S/C21H26FN7O3/c1-27(2)19(30)14-3-5-16(6-4-14)28-9-11-29(12-10-28)18-17(22)15(7-8-25-18)13-32-21(31)26-20(23)24/h3-8H,9-13H2,1-2H3,(H4,23,24,26,31)
InChIKeyGARLZCZMRRKADA-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.16
Rot. Bonds5

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

[2-[4-[4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028358) has the molecular formula C21H26FN7O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is [2-[4-[4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-[4-[4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028358
Molecular FormulaC21H26FN7O3
Molecular Weight443.48 g/mol
Exact Mass443.21
IUPAC Name[2-[4-[4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCN(C)C(=O)c1ccc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)cc1
InChIInChI=1S/C21H26FN7O3/c1-27(2)19(30)14-3-5-16(6-4-14)28-9-11-29(12-10-28)18-17(22)15(7-8-25-18)13-32-21(31)26-20(23)24/h3-8H,9-13H2,1-2H3,(H4,23,24,26,31)
InChIKeyGARLZCZMRRKADA-UHFFFAOYSA-N
XLogP1.16
TPSA130.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [2-[4-[4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-[4-[4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 146028358) is [2-[4-[4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-[4-[4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-[4-[4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is CN(C)C(=O)c1ccc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)cc1.
What is the InChIKey of [2-[4-[4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is GARLZCZMRRKADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O3/c1-27(2)19(30)14-3-5-16(6-4-14)28-9-11-29(12-10-28)18-17(22)15(7-8-25-18)13-32-21(31)26-20(23)24/h3-8H,9-13H2,1-2H3,(H4,23,24,26,31).
What are the key properties of [2-[4-[4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[2-[4-[4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 443.48 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).