N-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide

C21H19FN4O — CID 88924634

IUPACN-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide
SMILESCN(C=O)/C(N)=N/C(c1ccccc1)c1cc(F)cc(-c2cccnc2)c1
InChIInChI=1S/C21H19FN4O/c1-26(14-27)21(23)25-20(15-6-3-2-4-7-15)18-10-17(11-19(22)12-18)16-8-5-9-24-13-16/h2-14,20H,1H3,(H2,23,25)
InChIKeyBLKLCWAJNJMXLS-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.38
Rot. Bonds5

About N-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide

N-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide (PubChem CID 88924634) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is N-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide.

Molecular Properties

Compound NameN-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide
PubChem CID88924634
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC NameN-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide
SMILESCN(C=O)/C(N)=N/C(c1ccccc1)c1cc(F)cc(-c2cccnc2)c1
InChIInChI=1S/C21H19FN4O/c1-26(14-27)21(23)25-20(15-6-3-2-4-7-15)18-10-17(11-19(22)12-18)16-8-5-9-24-13-16/h2-14,20H,1H3,(H2,23,25)
InChIKeyBLKLCWAJNJMXLS-UHFFFAOYSA-N
XLogP3.38
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 N-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide?
The IUPAC name of N-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide (CID 88924634) is N-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide.
What is the SMILES notation for N-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide?
The canonical SMILES for N-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide is CN(C=O)/C(N)=N/C(c1ccccc1)c1cc(F)cc(-c2cccnc2)c1.
What is the InChIKey of N-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide?
The InChIKey is BLKLCWAJNJMXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c1-26(14-27)21(23)25-20(15-6-3-2-4-7-15)18-10-17(11-19(22)12-18)16-8-5-9-24-13-16/h2-14,20H,1H3,(H2,23,25).
What are the key properties of N-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide?
N-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide has a molecular weight of 362.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide is sourced from PubChem (CID 88924634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).