5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide

C25H25F2N5O4 — CID 10918066

IUPAC5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cc(C(=O)N(C)C)cc(C(=O)N(C)C)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C25H25F2N5O4/c1-13-19(26)22(35-17-8-6-7-14(10-17)21(28)29)30-23(20(13)27)36-18-11-15(24(33)31(2)3)9-16(12-18)25(34)32(4)5/h6-12H,1-5H3,(H3,28,29)
InChIKeyKEYGRXSTZMMMNP-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.94
Rot. Bonds7

About 5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide

5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide (PubChem CID 10918066) has the molecular formula C25H25F2N5O4 and a molecular weight of 497.50 g/mol. Its IUPAC name is 5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
PubChem CID10918066
Molecular FormulaC25H25F2N5O4
Molecular Weight497.50 g/mol
Exact Mass497.19
IUPAC Name5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cc(C(=O)N(C)C)cc(C(=O)N(C)C)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C25H25F2N5O4/c1-13-19(26)22(35-17-8-6-7-14(10-17)21(28)29)30-23(20(13)27)36-18-11-15(24(33)31(2)3)9-16(12-18)25(34)32(4)5/h6-12H,1-5H3,(H3,28,29)
InChIKeyKEYGRXSTZMMMNP-UHFFFAOYSA-N
XLogP3.94
TPSA121.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.94
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 5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?
The IUPAC name of 5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide (CID 10918066) is 5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?
The canonical SMILES for 5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide is [H]/N=C(\N)c1cccc(Oc2nc(Oc3cc(C(=O)N(C)C)cc(C(=O)N(C)C)c3)c(F)c(C)c2F)c1.
What is the InChIKey of 5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?
The InChIKey is KEYGRXSTZMMMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4/c1-13-19(26)22(35-17-8-6-7-14(10-17)21(28)29)30-23(20(13)27)36-18-11-15(24(33)31(2)3)9-16(12-18)25(34)32(4)5/h6-12H,1-5H3,(H3,28,29).
What are the key properties of 5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?
5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide has a molecular weight of 497.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10918066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).