3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide

C22H23F2N7 — CID 10502393

IUPAC3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)c2nc(N(C)c3cccc(/C(N)=N/[H])c3)c(F)c(C)c2F)c1
InChIInChI=1S/C22H23F2N7/c1-12-17(23)21(30(2)15-8-4-6-13(10-15)19(25)26)29-22(18(12)24)31(3)16-9-5-7-14(11-16)20(27)28/h4-11H,1-3H3,(H3,25,26)(H3,27,28)
InChIKeyUZBVVTXNCWEYTB-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.77
Rot. Bonds6

About 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide

3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide (PubChem CID 10502393) has the molecular formula C22H23F2N7 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide
PubChem CID10502393
Molecular FormulaC22H23F2N7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Name3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)c2nc(N(C)c3cccc(/C(N)=N/[H])c3)c(F)c(C)c2F)c1
InChIInChI=1S/C22H23F2N7/c1-12-17(23)21(30(2)15-8-4-6-13(10-15)19(25)26)29-22(18(12)24)31(3)16-9-5-7-14(11-16)20(27)28/h4-11H,1-3H3,(H3,25,26)(H3,27,28)
InChIKeyUZBVVTXNCWEYTB-UHFFFAOYSA-N
XLogP3.77
TPSA119.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide?
The IUPAC name of 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide (CID 10502393) is 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide.
What is the SMILES notation for 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide?
The canonical SMILES for 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N(C)c2nc(N(C)c3cccc(/C(N)=N/[H])c3)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide?
The InChIKey is UZBVVTXNCWEYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7/c1-12-17(23)21(30(2)15-8-4-6-13(10-15)19(25)26)29-22(18(12)24)31(3)16-9-5-7-14(11-16)20(27)28/h4-11H,1-3H3,(H3,25,26)(H3,27,28).
What are the key properties of 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide?
3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide has a molecular weight of 423.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide is sourced from PubChem (CID 10502393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).