5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane

C30H46F2N8O — CID 176664583

IUPAC5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane
SMILESCC.[H]/N=C(\C1=C(NC2CCN(C)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(C(=C/N)/C=N/C)c(C(F)F)cc21
InChIInChI=1S/C28H40F2N8O.C2H6/c1-33-16-19(15-31)21-13-18-5-4-9-38(25(18)14-22(21)26(29)30)27(32)23-17-37(28(39)34-2)12-8-24(23)35-20-6-10-36(3)11-7-20;1-2/h13-16,20,26,32,35H,4-12,17,31H2,1-3H3,(H,34,39);1-2H3/b19-15+,32-27+,33-16+;
InChIKeyDVJZFNXASZQBPF-YKZINQFJSA-N
MW572.75 g/mol
LogP4.36
Rot. Bonds6

About 5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane

5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane (PubChem CID 176664583) has the molecular formula C30H46F2N8O and a molecular weight of 572.75 g/mol. Its IUPAC name is 5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane.

Molecular Properties

Compound Name5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane
PubChem CID176664583
Molecular FormulaC30H46F2N8O
Molecular Weight572.75 g/mol
Exact Mass572.38
IUPAC Name5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane
SMILESCC.[H]/N=C(\C1=C(NC2CCN(C)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(C(=C/N)/C=N/C)c(C(F)F)cc21
InChIInChI=1S/C28H40F2N8O.C2H6/c1-33-16-19(15-31)21-13-18-5-4-9-38(25(18)14-22(21)26(29)30)27(32)23-17-37(28(39)34-2)12-8-24(23)35-20-6-10-36(3)11-7-20;1-2/h13-16,20,26,32,35H,4-12,17,31H2,1-3H3,(H,34,39);1-2H3/b19-15+,32-27+,33-16+;
InChIKeyDVJZFNXASZQBPF-YKZINQFJSA-N
XLogP4.36
TPSA113.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane with MolForge

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Related Compounds

[(Z)-2-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide
CID 154690281
[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium
CID 154690319
5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162574403
2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 176983379
N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 176970139
5-[7-cyano-6-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139398574
2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
CID 176982559
5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145090327
3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide
CID 162617974
1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 176985369
(Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine
CID 177190847
1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 176986009

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane?
The IUPAC name of 5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane (CID 176664583) is 5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane.
What is the SMILES notation for 5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane?
The canonical SMILES for 5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane is CC.[H]/N=C(\C1=C(NC2CCN(C)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(C(=C/N)/C=N/C)c(C(F)F)cc21.
What is the InChIKey of 5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane?
The InChIKey is DVJZFNXASZQBPF-YKZINQFJSA-N. The full InChI is InChI=1S/C28H40F2N8O.C2H6/c1-33-16-19(15-31)21-13-18-5-4-9-38(25(18)14-22(21)26(29)30)27(32)23-17-37(28(39)34-2)12-8-24(23)35-20-6-10-36(3)11-7-20;1-2/h13-16,20,26,32,35H,4-12,17,31H2,1-3H3,(H,34,39);1-2H3/b19-15+,32-27+,33-16+;.
What are the key properties of 5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane?
5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane has a molecular weight of 572.75 g/mol, XLogP of 4.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane is sourced from PubChem (CID 176664583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).