N-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide

C18H19FN4O — CID 89116099

IUPACN-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide
SMILESCN(C(=O)C1CC1)/C(N)=N/Cc1cccc(-c2cccnc2F)c1
InChIInChI=1S/C18H19FN4O/c1-23(17(24)13-7-8-13)18(20)22-11-12-4-2-5-14(10-12)15-6-3-9-21-16(15)19/h2-6,9-10,13H,7-8,11H2,1H3,(H2,20,22)
InChIKeyXXOMTODEOUVTPB-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.57
Rot. Bonds4

About N-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide

N-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide (PubChem CID 89116099) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is N-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide
PubChem CID89116099
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC NameN-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide
SMILESCN(C(=O)C1CC1)/C(N)=N/Cc1cccc(-c2cccnc2F)c1
InChIInChI=1S/C18H19FN4O/c1-23(17(24)13-7-8-13)18(20)22-11-12-4-2-5-14(10-12)15-6-3-9-21-16(15)19/h2-6,9-10,13H,7-8,11H2,1H3,(H2,20,22)
InChIKeyXXOMTODEOUVTPB-UHFFFAOYSA-N
XLogP2.57
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide?
The IUPAC name of N-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide (CID 89116099) is N-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide.
What is the SMILES notation for N-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide?
The canonical SMILES for N-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide is CN(C(=O)C1CC1)/C(N)=N/Cc1cccc(-c2cccnc2F)c1.
What is the InChIKey of N-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide?
The InChIKey is XXOMTODEOUVTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-23(17(24)13-7-8-13)18(20)22-11-12-4-2-5-14(10-12)15-6-3-9-21-16(15)19/h2-6,9-10,13H,7-8,11H2,1H3,(H2,20,22).
What are the key properties of N-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide?
N-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide has a molecular weight of 326.38 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 89116099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).