1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C29H37F4N7O — CID 145090945

IUPAC1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCN(CC(F)F)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C29H37F4N7O/c1-18(41)39-11-7-25(36-21-5-9-38(10-6-21)17-27(30)31)24(16-39)29(34)40-8-3-4-19-12-22(20-14-35-37(2)15-20)23(28(32)33)13-26(19)40/h12-15,21,27-28,34,36H,3-11,16-17H2,1-2H3/b34-29+
InChIKeyDJNKYSLBOZDMJY-RIHQVDFKSA-N
MW575.66 g/mol
LogP4.58
Rot. Bonds7

About 1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 145090945) has the molecular formula C29H37F4N7O and a molecular weight of 575.66 g/mol. Its IUPAC name is 1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID145090945
Molecular FormulaC29H37F4N7O
Molecular Weight575.66 g/mol
Exact Mass575.30
IUPAC Name1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCN(CC(F)F)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C29H37F4N7O/c1-18(41)39-11-7-25(36-21-5-9-38(10-6-21)17-27(30)31)24(16-39)29(34)40-8-3-4-19-12-22(20-14-35-37(2)15-20)23(28(32)33)13-26(19)40/h12-15,21,27-28,34,36H,3-11,16-17H2,1-2H3/b34-29+
InChIKeyDJNKYSLBOZDMJY-RIHQVDFKSA-N
XLogP4.58
TPSA80.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.58
H-Bond Donors ≤ 52
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 1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Related Compounds

CID 121373316
CID 121373316
CID 121365519
CID 121365519
CID 121372830
CID 121372830
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
CID 121373769
CID 132169928
CID 132169928
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
CID 132181706
7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 132181717
CID 137635790
CID 137635790
US10696655, Example 122
CID 132169557
US10696655, Example 116
CID 132169780
US10696655, Example 80
CID 132169883
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396303

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 145090945) is 1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCN(CC(F)F)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is DJNKYSLBOZDMJY-RIHQVDFKSA-N. The full InChI is InChI=1S/C29H37F4N7O/c1-18(41)39-11-7-25(36-21-5-9-38(10-6-21)17-27(30)31)24(16-39)29(34)40-8-3-4-19-12-22(20-14-35-37(2)15-20)23(28(32)33)13-26(19)40/h12-15,21,27-28,34,36H,3-11,16-17H2,1-2H3/b34-29+.
What are the key properties of 1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 575.66 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 145090945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).