5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

C29H36F2N6O3 — CID 145090836

IUPAC5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3ccn(C)c(=O)c3)c(C(F)F)cc21
InChIInChI=1S/C29H36F2N6O3/c1-33-29(39)36-11-6-24(34-20-7-12-40-13-8-20)23(17-36)28(32)37-9-3-4-19-14-21(22(27(30)31)16-25(19)37)18-5-10-35(2)26(38)15-18/h5,10,14-16,20,27,32,34H,3-4,6-9,11-13,17H2,1-2H3,(H,33,39)/b32-28+
InChIKeyHOOIJYFKOJMQQF-VEWQFJOQSA-N
MW554.64 g/mol
LogP3.79
Rot. Bonds5

About 5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 145090836) has the molecular formula C29H36F2N6O3 and a molecular weight of 554.64 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID145090836
Molecular FormulaC29H36F2N6O3
Molecular Weight554.64 g/mol
Exact Mass554.28
IUPAC Name5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3ccn(C)c(=O)c3)c(C(F)F)cc21
InChIInChI=1S/C29H36F2N6O3/c1-33-29(39)36-11-6-24(34-20-7-12-40-13-8-20)23(17-36)28(32)37-9-3-4-19-14-21(22(27(30)31)16-25(19)37)18-5-10-35(2)26(38)15-18/h5,10,14-16,20,27,32,34H,3-4,6-9,11-13,17H2,1-2H3,(H,33,39)/b32-28+
InChIKeyHOOIJYFKOJMQQF-VEWQFJOQSA-N
XLogP3.79
TPSA102.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.79
H-Bond Donors ≤ 53
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

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-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398563
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
5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091067
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
5-[7-(difluoromethyl)-6-[(Z)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145092099
1-[5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154690018
1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone
CID 154690036
[(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium
CID 154690092
[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
CID 154690122
[3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium
CID 154690250

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 145090836) is 5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3ccn(C)c(=O)c3)c(C(F)F)cc21.
What is the InChIKey of 5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is HOOIJYFKOJMQQF-VEWQFJOQSA-N. The full InChI is InChI=1S/C29H36F2N6O3/c1-33-29(39)36-11-6-24(34-20-7-12-40-13-8-20)23(17-36)28(32)37-9-3-4-19-14-21(22(27(30)31)16-25(19)37)18-5-10-35(2)26(38)15-18/h5,10,14-16,20,27,32,34H,3-4,6-9,11-13,17H2,1-2H3,(H,33,39)/b32-28+.
What are the key properties of 5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 554.64 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-6-(1-methyl-2-oxo-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 145090836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).