ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

C33H44FN5O2 — CID 177353472

IUPACethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
SMILESC=C(/C=C(\C)CN1CC=C(c2c(C)cc(C(=O)N(C)C)cc2F)CC1)/C(=C\C=N\C)n1ccc(NC)cc1=O.CC
InChIInChI=1S/C31H38FN5O2.C2H6/c1-21(16-22(2)28(8-12-33-4)37-15-11-26(34-5)19-29(37)38)20-36-13-9-24(10-14-36)30-23(3)17-25(18-27(30)32)31(39)35(6)7;1-2/h8-9,11-12,15-19,34H,2,10,13-14,20H2,1,3-7H3;1-2H3/b21-16+,28-8+,33-12+;
InChIKeyOFMOYAJPBMGMFL-YFRKRCATSA-N
MW561.75 g/mol
LogP5.90
Rot. Bonds9

About ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (PubChem CID 177353472) has the molecular formula C33H44FN5O2 and a molecular weight of 561.75 g/mol. Its IUPAC name is ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

Molecular Properties

Compound Nameethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
PubChem CID177353472
Molecular FormulaC33H44FN5O2
Molecular Weight561.75 g/mol
Exact Mass561.35
IUPAC Nameethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
SMILESC=C(/C=C(\C)CN1CC=C(c2c(C)cc(C(=O)N(C)C)cc2F)CC1)/C(=C\C=N\C)n1ccc(NC)cc1=O.CC
InChIInChI=1S/C31H38FN5O2.C2H6/c1-21(16-22(2)28(8-12-33-4)37-15-11-26(34-5)19-29(37)38)20-36-13-9-24(10-14-36)30-23(3)17-25(18-27(30)32)31(39)35(6)7;1-2/h8-9,11-12,15-19,34H,2,10,13-14,20H2,1,3-7H3;1-2H3/b21-16+,28-8+,33-12+;
InChIKeyOFMOYAJPBMGMFL-YFRKRCATSA-N
XLogP5.90
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide with MolForge

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Related Compounds

N,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane
CID 177353326
N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide
CID 177356299
4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide
CID 177354182
3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177353133
3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177356263
4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane
CID 177353959
4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane
CID 177353525
ethane;(2E,3Z)-2-ethylidene-N,N,4-trimethyl-5-[1-[(2E,4E)-2-methyl-5-[[(E)-3-[4-(methylamino)-2-oxo-1-pyridinyl]but-2-enylidene]amino]hexa-2,4-dienyl]piperidin-4-yl]hexa-3,5-dienamide
CID 177353390
N,N-dimethyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177300731
4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
CID 177353237
4-[1-[1-[(7R)-4-bromo-7-methyl-7H-cyclopenta[b]pyridin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
CID 177354892
3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177353897

Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The IUPAC name of ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (CID 177353472) is ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.
What is the SMILES notation for ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The canonical SMILES for ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is C=C(/C=C(\C)CN1CC=C(c2c(C)cc(C(=O)N(C)C)cc2F)CC1)/C(=C\C=N\C)n1ccc(NC)cc1=O.CC.
What is the InChIKey of ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The InChIKey is OFMOYAJPBMGMFL-YFRKRCATSA-N. The full InChI is InChI=1S/C31H38FN5O2.C2H6/c1-21(16-22(2)28(8-12-33-4)37-15-11-26(34-5)19-29(37)38)20-36-13-9-24(10-14-36)30-23(3)17-25(18-27(30)32)31(39)35(6)7;1-2/h8-9,11-12,15-19,34H,2,10,13-14,20H2,1,3-7H3;1-2H3/b21-16+,28-8+,33-12+;.
What are the key properties of ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide has a molecular weight of 561.75 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is sourced from PubChem (CID 177353472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).