6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

C21H21FN6O — CID 59738211

IUPAC6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(C(=O)NCc2cccnc2)c(NCCc2cccc(F)c2)n1
InChIInChI=1S/C21H21FN6O/c22-16-5-1-3-14(11-16)8-10-26-20-17(6-7-18(28-20)19(23)24)21(29)27-13-15-4-2-9-25-12-15/h1-7,9,11-12H,8,10,13H2,(H3,23,24)(H,26,28)(H,27,29)
InChIKeyNASAZATWZZXUPU-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.48
Rot. Bonds8

About 6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 59738211) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
PubChem CID59738211
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(C(=O)NCc2cccnc2)c(NCCc2cccc(F)c2)n1
InChIInChI=1S/C21H21FN6O/c22-16-5-1-3-14(11-16)8-10-26-20-17(6-7-18(28-20)19(23)24)21(29)27-13-15-4-2-9-25-12-15/h1-7,9,11-12H,8,10,13H2,(H3,23,24)(H,26,28)(H,27,29)
InChIKeyNASAZATWZZXUPU-UHFFFAOYSA-N
XLogP2.48
TPSA116.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(3-fluorophenyl)ethylamino]-5-N-(pyridin-3-ylmethyl)pyridine-2,5-dicarboxamide
CID 59738255
2-[2-(3-fluorophenyl)ethylamino]-6-prop-1-enyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 67198593
6-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 59740865
2-[2-(3-fluorophenyl)ethylamino]-6-(3-methoxypropylamino)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 59738225
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 59740961
6-[[5-(dimethylamino)-5-oxopentyl]amino]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 59738261
6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide
CID 158680747
6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 59740877
tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate
CID 59740881
2-[6-acetyl-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67200345
5-amino-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 142836517
2-[6-(1-ethoxyethenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67199786

Frequently Asked Questions

What is the IUPAC name of 6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (CID 59738211) is 6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is [H]/N=C(\N)c1ccc(C(=O)NCc2cccnc2)c(NCCc2cccc(F)c2)n1.
What is the InChIKey of 6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The InChIKey is NASAZATWZZXUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c22-16-5-1-3-14(11-16)8-10-26-20-17(6-7-18(28-20)19(23)24)21(29)27-13-15-4-2-9-25-12-15/h1-7,9,11-12H,8,10,13H2,(H3,23,24)(H,26,28)(H,27,29).
What are the key properties of 6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 2.48, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59738211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).