2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine

C20H24F6N6O — CID 161148396

IUPAC2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine
SMILES[H]/N=C(/C=C(\N=O)c1cc(CCCCC)c(N(C)C)c(/C(C=C(N)C(F)(F)F)=N/[H])n1)C(F)(F)F
InChIInChI=1S/C20H24F6N6O/c1-4-5-6-7-11-8-13(14(31-33)10-16(29)20(24,25)26)30-17(18(11)32(2)3)12(27)9-15(28)19(21,22)23/h8-10,27,29H,4-7,28H2,1-3H3/b14-10-,15-9?,27-12+,29-16-
InChIKeyXBJIZRMKBQYXSO-QDBICFBMSA-N
MW478.44 g/mol
LogP5.34
Rot. Bonds10

About 2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine

2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine (PubChem CID 161148396) has the molecular formula C20H24F6N6O and a molecular weight of 478.44 g/mol. Its IUPAC name is 2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine.

Molecular Properties

Compound Name2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine
PubChem CID161148396
Molecular FormulaC20H24F6N6O
Molecular Weight478.44 g/mol
Exact Mass478.19
IUPAC Name2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine
SMILES[H]/N=C(/C=C(\N=O)c1cc(CCCCC)c(N(C)C)c(/C(C=C(N)C(F)(F)F)=N/[H])n1)C(F)(F)F
InChIInChI=1S/C20H24F6N6O/c1-4-5-6-7-11-8-13(14(31-33)10-16(29)20(24,25)26)30-17(18(11)32(2)3)12(27)9-15(28)19(21,22)23/h8-10,27,29H,4-7,28H2,1-3H3/b14-10-,15-9?,27-12+,29-16-
InChIKeyXBJIZRMKBQYXSO-QDBICFBMSA-N
XLogP5.34
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine
CID 140687388
[(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide
CID 161469935
(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine
CID 153435358
4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine
CID 140687307
4-fluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-1-imino-4-methylpent-2-en-3-amine
CID 145155858
3-hexylpyridine-2,6-dicarboxamide
CID 70459845
[(Z)-4,4,4-trifluoro-3-imino-1-[1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]but-1-enyl]azanide
CID 157288797
N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline
CID 140701134
1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine
CID 153435221
2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N-phenyl-N-(4-phenylphenyl)pyridin-4-amine
CID 140701084
dimethyl 4-hexylpyridazine-3,6-dicarboxylate
CID 592524
(Z)-5,5,5-trifluoro-4-iminopent-2-en-2-amine
CID 138509620

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine?
The IUPAC name of 2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine (CID 161148396) is 2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine.
What is the SMILES notation for 2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine?
The canonical SMILES for 2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine is [H]/N=C(/C=C(\N=O)c1cc(CCCCC)c(N(C)C)c(/C(C=C(N)C(F)(F)F)=N/[H])n1)C(F)(F)F.
What is the InChIKey of 2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine?
The InChIKey is XBJIZRMKBQYXSO-QDBICFBMSA-N. The full InChI is InChI=1S/C20H24F6N6O/c1-4-5-6-7-11-8-13(14(31-33)10-16(29)20(24,25)26)30-17(18(11)32(2)3)12(27)9-15(28)19(21,22)23/h8-10,27,29H,4-7,28H2,1-3H3/b14-10-,15-9?,27-12+,29-16-.
What are the key properties of 2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine?
2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine has a molecular weight of 478.44 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine is sourced from PubChem (CID 161148396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).