5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane

C30H40FN5O — CID 143779958

IUPAC5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane
SMILESC=C/C(=C1/C=CC=C(C)N1)c1nc(C)c(/C(N)=N/C)cc1F.CCC(C)C.CNc1ccc(C=O)cc1
InChIInChI=1S/C17H19FN4.C8H9NO.C5H12/c1-5-12(15-8-6-7-10(2)21-15)16-14(18)9-13(11(3)22-16)17(19)20-4;1-9-8-4-2-7(6-10)3-5-8;1-4-5(2)3/h5-9,21H,1H2,2-4H3,(H2,19,20);2-6,9H,1H3;5H,4H2,1-3H3/b15-12+;;
InChIKeyADVNAEGUHLTRHA-BXHFOUFMSA-N
MW505.68 g/mol
LogP6.42
Rot. Bonds6

About 5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane

5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane (PubChem CID 143779958) has the molecular formula C30H40FN5O and a molecular weight of 505.68 g/mol. Its IUPAC name is 5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane.

Molecular Properties

Compound Name5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane
PubChem CID143779958
Molecular FormulaC30H40FN5O
Molecular Weight505.68 g/mol
Exact Mass505.32
IUPAC Name5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane
SMILESC=C/C(=C1/C=CC=C(C)N1)c1nc(C)c(/C(N)=N/C)cc1F.CCC(C)C.CNc1ccc(C=O)cc1
InChIInChI=1S/C17H19FN4.C8H9NO.C5H12/c1-5-12(15-8-6-7-10(2)21-15)16-14(18)9-13(11(3)22-16)17(19)20-4;1-9-8-4-2-7(6-10)3-5-8;1-4-5(2)3/h5-9,21H,1H2,2-4H3,(H2,19,20);2-6,9H,1H3;5H,4H2,1-3H3/b15-12+;;
InChIKeyADVNAEGUHLTRHA-BXHFOUFMSA-N
XLogP6.42
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(Dimethylamino)-N-{3-[6-(4-fluorophenyl)pyridin-2-YL]phenyl}benzamide
CID 46090613
1-(4-formylphenyl)-N-[(1S)-1-(6-methyl-2-pyridinyl)propyl]piperidine-4-carboxamide
CID 177663634
1-[4-[[2,6-Bis(4-fluorophenyl)-4-pyridinyl]amino]phenyl]ethanone
CID 11553100
4-(4-fluorophenyl)-5-(3-oxopropyl)-2,6-di(propan-2-yl)-N-propylpyridine-3-carboxamide
CID 54442390
1-[4-[[6-(4-Fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one
CID 68720854
6-(4-amino-3-fluorophenyl)-2-methyl-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 91201496
3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide
CID 136613657
2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal
CID 143617587
N-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide
CID 143953065
N-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide
CID 145192781
6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde
CID 156648659
4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide
CID 163399605

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane?
The IUPAC name of 5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane (CID 143779958) is 5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane.
What is the SMILES notation for 5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane?
The canonical SMILES for 5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane is C=C/C(=C1/C=CC=C(C)N1)c1nc(C)c(/C(N)=N/C)cc1F.CCC(C)C.CNc1ccc(C=O)cc1.
What is the InChIKey of 5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane?
The InChIKey is ADVNAEGUHLTRHA-BXHFOUFMSA-N. The full InChI is InChI=1S/C17H19FN4.C8H9NO.C5H12/c1-5-12(15-8-6-7-10(2)21-15)16-14(18)9-13(11(3)22-16)17(19)20-4;1-9-8-4-2-7(6-10)3-5-8;1-4-5(2)3/h5-9,21H,1H2,2-4H3,(H2,19,20);2-6,9H,1H3;5H,4H2,1-3H3/b15-12+;;.
What are the key properties of 5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane?
5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane has a molecular weight of 505.68 g/mol, XLogP of 6.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N',2-dimethyl-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]pyridine-3-carboximidamide;4-(methylamino)benzaldehyde;2-methylbutane is sourced from PubChem (CID 143779958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).