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

C28H40F2N8O — CID 176664584

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
SMILES[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/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/h13-16,20,26,32,35H,4-12,17,31H2,1-3H3,(H,34,39)/b19-15+,32-27+,33-16+
InChIKeyXGNOKAYWSJGQFB-JFPAHZTNSA-N
MW542.68 g/mol
LogP3.34
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

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 (PubChem CID 176664584) has the molecular formula C28H40F2N8O and a molecular weight of 542.68 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.

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
PubChem CID176664584
Molecular FormulaC28H40F2N8O
Molecular Weight542.68 g/mol
Exact Mass542.33
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
SMILES[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/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/h13-16,20,26,32,35H,4-12,17,31H2,1-3H3,(H,34,39)/b19-15+,32-27+,33-16+
InChIKeyXGNOKAYWSJGQFB-JFPAHZTNSA-N
XLogP3.34
TPSA113.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 53.34
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'}

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Related Compounds

4-amino-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-2-one
CID 68318921
N'-[2-[(2S,6S)-6-[4-[6-[3-[(4S)-4-aminopentyl]-4-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]ethanimidamide
CID 132107570
2-amino-N'-[2-[(2S,6S)-6-[4-[6-[3-[(4S)-4-aminopentyl]-4-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]ethanimidamide
CID 132111640
5-[7-(1,2-difluoroethyl)-6-(6-methylhepta-1,2,3,5-tetraen-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine
CID 139398470
1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398602
N-methyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139398799
N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine
CID 139398980
5-[7-(difluoromethyl)-6-(1-methyl-2-oxopyridin-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145090836
4-[[1-(cyanomethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091286
4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(2-methyl-3,4-dihydropyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091462
1-[5-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091849
1-[4-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091949

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?
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 (CID 176664584) 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.
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?
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 is [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?
The InChIKey is XGNOKAYWSJGQFB-JFPAHZTNSA-N. The full InChI is InChI=1S/C28H40F2N8O/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/h13-16,20,26,32,35H,4-12,17,31H2,1-3H3,(H,34,39)/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?
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 has a molecular weight of 542.68 g/mol, XLogP of 3.34, 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 is sourced from PubChem (CID 176664584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).