3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine

C26H39F2N3 — CID 163248382

IUPAC3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine
SMILESC/C=C/CC/C=C/C1N=C(N)C=C(CC2=CCC(C(CC)CCNC)C=C2)C1C(F)F
InChIInChI=1S/C26H39F2N3/c1-4-6-7-8-9-10-23-25(26(27)28)22(18-24(29)31-23)17-19-11-13-21(14-12-19)20(5-2)15-16-30-3/h4,6,9-13,18,20-21,23,25-26,30H,5,7-8,14-17H2,1-3H3,(H2,29,31)/b6-4+,10-9+
InChIKeyDFNILYVMBIWISF-FTDKHJNJSA-N
MW431.62 g/mol
LogP5.97
Rot. Bonds12

About 3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine

3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine (PubChem CID 163248382) has the molecular formula C26H39F2N3 and a molecular weight of 431.62 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine
PubChem CID163248382
Molecular FormulaC26H39F2N3
Molecular Weight431.62 g/mol
Exact Mass431.31
IUPAC Name3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine
SMILESC/C=C/CC/C=C/C1N=C(N)C=C(CC2=CCC(C(CC)CCNC)C=C2)C1C(F)F
InChIInChI=1S/C26H39F2N3/c1-4-6-7-8-9-10-23-25(26(27)28)22(18-24(29)31-23)17-19-11-13-21(14-12-19)20(5-2)15-16-30-3/h4,6,9-13,18,20-21,23,25-26,30H,5,7-8,14-17H2,1-3H3,(H2,29,31)/b6-4+,10-9+
InChIKeyDFNILYVMBIWISF-FTDKHJNJSA-N
XLogP5.97
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-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

4-[(3Z,5Z)-7-imino-3-(trifluoromethyl)octa-1,3,5-trien-4-yl]-N-methyl-3-(trifluoromethyl)cyclohex-2-en-1-amine
CID 123755567
N-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine
CID 143419173
N'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide
CID 166735034
4,4-difluoro-N'-methyl-N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]cyclohexane-1-carboximidamide
CID 167148982
N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine
CID 163248320
N'-ethylpropanimidamide;6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-5-methyl-1,2,3,6-tetrahydropyridine
CID 144943529
3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine;ethane;3-iminoprop-1-ene-2-thiol;methanamine
CID 163248380

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine?
The IUPAC name of 3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine (CID 163248382) is 3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine.
What is the SMILES notation for 3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine?
The canonical SMILES for 3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine is C/C=C/CC/C=C/C1N=C(N)C=C(CC2=CCC(C(CC)CCNC)C=C2)C1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine?
The InChIKey is DFNILYVMBIWISF-FTDKHJNJSA-N. The full InChI is InChI=1S/C26H39F2N3/c1-4-6-7-8-9-10-23-25(26(27)28)22(18-24(29)31-23)17-19-11-13-21(14-12-19)20(5-2)15-16-30-3/h4,6,9-13,18,20-21,23,25-26,30H,5,7-8,14-17H2,1-3H3,(H2,29,31)/b6-4+,10-9+.
What are the key properties of 3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine?
3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine has a molecular weight of 431.62 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine is sourced from PubChem (CID 163248382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).