4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide

C29H38F2N8O2 — CID 139398409

IUPAC4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCN(C(C)=O)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C29H38F2N8O2/c1-18(40)37-10-6-21(7-11-37)35-25-8-12-38(29(41)33-2)17-24(25)28(32)39-9-4-5-19-13-22(20-15-34-36(3)16-20)23(27(30)31)14-26(19)39/h13-16,21,27,32,35H,4-12,17H2,1-3H3,(H,33,41)/b32-28+
InChIKeyABNDHZXDKFFZMK-VEWQFJOQSA-N
MW568.67 g/mol
LogP3.65
Rot. Bonds5

About 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 139398409) has the molecular formula C29H38F2N8O2 and a molecular weight of 568.67 g/mol. Its IUPAC name is 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID139398409
Molecular FormulaC29H38F2N8O2
Molecular Weight568.67 g/mol
Exact Mass568.31
IUPAC Name4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCN(C(C)=O)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C29H38F2N8O2/c1-18(40)37-10-6-21(7-11-37)35-25-8-12-38(29(41)33-2)17-24(25)28(32)39-9-4-5-19-13-22(20-15-34-36(3)16-20)23(27(30)31)14-26(19)39/h13-16,21,27,32,35H,4-12,17H2,1-3H3,(H,33,41)/b32-28+
InChIKeyABNDHZXDKFFZMK-VEWQFJOQSA-N
XLogP3.65
TPSA109.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 53.65
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

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1-[1-cyclohexyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
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6-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
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CID 137635790
1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 142751213
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-ethyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 137647118
7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxamide
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US10696655, Example 122
CID 132169557

Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 139398409) is 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCN(C(C)=O)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is ABNDHZXDKFFZMK-VEWQFJOQSA-N. The full InChI is InChI=1S/C29H38F2N8O2/c1-18(40)37-10-6-21(7-11-37)35-25-8-12-38(29(41)33-2)17-24(25)28(32)39-9-4-5-19-13-22(20-15-34-36(3)16-20)23(27(30)31)14-26(19)39/h13-16,21,27,32,35H,4-12,17H2,1-3H3,(H,33,41)/b32-28+.
What are the key properties of 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 568.67 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 139398409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).