3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile

C48H46F4N10O2 — CID 159078464

IUPAC3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile
SMILESCC(F)c1c(CNc2ccc(C#N)cc2)cnc(CF)c1OCc1cccc(C#N)c1.[H]/N=C(\N)c1ccc(NCc2cnc(CF)c(OCc3cccc(/C(N)=N/[H])c3)c2C(C)F)cc1
InChIInChI=1S/C24H26F2N6O.C24H20F2N4O/c1-14(26)21-18(11-31-19-7-5-16(6-8-19)23(27)28)12-32-20(10-25)22(21)33-13-15-3-2-4-17(9-15)24(29)30;1-16(26)23-20(13-29-21-7-5-17(11-27)6-8-21)14-30-22(10-25)24(23)31-15-19-4-2-3-18(9-19)12-28/h2-9,12,14,31H,10-11,13H2,1H3,(H3,27,28)(H3,29,30);2-9,14,16,29H,10,13,15H2,1H3
InChIKeyKANXGKNNPBWBNO-UHFFFAOYSA-N
MW870.96 g/mol
LogP9.86
Rot. Bonds18

About 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile

3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile (PubChem CID 159078464) has the molecular formula C48H46F4N10O2 and a molecular weight of 870.96 g/mol. Its IUPAC name is 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile
PubChem CID159078464
Molecular FormulaC48H46F4N10O2
Molecular Weight870.96 g/mol
Exact Mass870.37
IUPAC Name3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile
SMILESCC(F)c1c(CNc2ccc(C#N)cc2)cnc(CF)c1OCc1cccc(C#N)c1.[H]/N=C(\N)c1ccc(NCc2cnc(CF)c(OCc3cccc(/C(N)=N/[H])c3)c2C(C)F)cc1
InChIInChI=1S/C24H26F2N6O.C24H20F2N4O/c1-14(26)21-18(11-31-19-7-5-16(6-8-19)23(27)28)12-32-20(10-25)22(21)33-13-15-3-2-4-17(9-15)24(29)30;1-16(26)23-20(13-29-21-7-5-17(11-27)6-8-21)14-30-22(10-25)24(23)31-15-19-4-2-3-18(9-19)12-28/h2-9,12,14,31H,10-11,13H2,1H3,(H3,27,28)(H3,29,30);2-9,14,16,29H,10,13,15H2,1H3
InChIKeyKANXGKNNPBWBNO-UHFFFAOYSA-N
XLogP9.86
TPSA215.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.96
LogP ≤ 59.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate
CID 58636860
4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide
CID 158846449
(E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide
CID 58636865
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4,6-bis(fluoromethyl)-3-pyridinyl]methyl]carbamate
CID 58636728
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-6-(fluoromethyl)-4-methyl-3-pyridinyl]methyl]carbamate
CID 58636872
3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride
CID 174976207
3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide
CID 61218400
4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide
CID 58652724
4-[(3-carbamimidoylphenyl)methoxy]-3,5-dichlorobenzenecarboximidamide
CID 73355195
3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide
CID 73353685
4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
CID 68644152
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane
CID 143226450

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile (CID 159078464) is 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile is CC(F)c1c(CNc2ccc(C#N)cc2)cnc(CF)c1OCc1cccc(C#N)c1.[H]/N=C(\N)c1ccc(NCc2cnc(CF)c(OCc3cccc(/C(N)=N/[H])c3)c2C(C)F)cc1.
What is the InChIKey of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is KANXGKNNPBWBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O.C24H20F2N4O/c1-14(26)21-18(11-31-19-7-5-16(6-8-19)23(27)28)12-32-20(10-25)22(21)33-13-15-3-2-4-17(9-15)24(29)30;1-16(26)23-20(13-29-21-7-5-17(11-27)6-8-21)14-30-22(10-25)24(23)31-15-19-4-2-3-18(9-19)12-28/h2-9,12,14,31H,10-11,13H2,1H3,(H3,27,28)(H3,29,30);2-9,14,16,29H,10,13,15H2,1H3.
What are the key properties of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile?
3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 870.96 g/mol, XLogP of 9.86, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 159078464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).