3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide

C23H24F2N6O — CID 11956801

IUPAC3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2cnc(CF)c(OCc3cccc(/C(N)=N/[H])c3)c2CF)cc1
InChIInChI=1S/C23H24F2N6O/c24-9-19-17(11-30-18-6-4-15(5-7-18)22(26)27)12-31-20(10-25)21(19)32-13-14-2-1-3-16(8-14)23(28)29/h1-8,12,30H,9-11,13H2,(H3,26,27)(H3,28,29)
InChIKeyNXLKWKYBMVYGQR-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.78
Rot. Bonds10

About 3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide

3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide (PubChem CID 11956801) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide
PubChem CID11956801
Molecular FormulaC23H24F2N6O
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2cnc(CF)c(OCc3cccc(/C(N)=N/[H])c3)c2CF)cc1
InChIInChI=1S/C23H24F2N6O/c24-9-19-17(11-30-18-6-4-15(5-7-18)22(26)27)12-31-20(10-25)21(19)32-13-14-2-1-3-16(8-14)23(28)29/h1-8,12,30H,9-11,13H2,(H3,26,27)(H3,28,29)
InChIKeyNXLKWKYBMVYGQR-UHFFFAOYSA-N
XLogP3.78
TPSA133.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.78
H-Bond Donors ≤ 55
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

CID 10287639
CID 10287639
CID 71627414
CID 71627414
CID 11267265
CID 11267265
CID 70665321
CID 70665321
CID 11681539
CID 11681539
CID 11718015
CID 11718015
CID 44327155
CID 44327155
CID 44391710
CID 44391710
CID 45270576
CID 45270576
CID 155516990
CID 155516990
CID 155522513
CID 155522513
CID 135390505
CID 135390505

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The IUPAC name of 3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide (CID 11956801) is 3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The canonical SMILES for 3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCc2cnc(CF)c(OCc3cccc(/C(N)=N/[H])c3)c2CF)cc1.
What is the InChIKey of 3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The InChIKey is NXLKWKYBMVYGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O/c24-9-19-17(11-30-18-6-4-15(5-7-18)22(26)27)12-31-20(10-25)21(19)32-13-14-2-1-3-16(8-14)23(28)29/h1-8,12,30H,9-11,13H2,(H3,26,27)(H3,28,29).
What are the key properties of 3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide?
3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide has a molecular weight of 438.48 g/mol, XLogP of 3.78, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 11956801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).