5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde

C26H32F2N6O2 — CID 139398327

IUPAC5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C=O)C1)N1CCCc2cc(-c3ccn(C)n3)c(C(F)F)cc21
InChIInChI=1S/C26H32F2N6O2/c1-32-9-4-23(31-32)19-13-17-3-2-8-34(24(17)14-20(19)25(27)28)26(29)21-15-33(16-35)10-5-22(21)30-18-6-11-36-12-7-18/h4,9,13-14,16,18,25,29-30H,2-3,5-8,10-12,15H2,1H3/b29-26+
InChIKeyOLDJSBJSZQMXHX-PBBVDAKRSA-N
MW498.58 g/mol
LogP3.64
Rot. Bonds6

About 5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde

5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde (PubChem CID 139398327) has the molecular formula C26H32F2N6O2 and a molecular weight of 498.58 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde
PubChem CID139398327
Molecular FormulaC26H32F2N6O2
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC Name5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C=O)C1)N1CCCc2cc(-c3ccn(C)n3)c(C(F)F)cc21
InChIInChI=1S/C26H32F2N6O2/c1-32-9-4-23(31-32)19-13-17-3-2-8-34(24(17)14-20(19)25(27)28)26(29)21-15-33(16-35)10-5-22(21)30-18-6-11-36-12-7-18/h4,9,13-14,16,18,25,29-30H,2-3,5-8,10-12,15H2,1H3/b29-26+
InChIKeyOLDJSBJSZQMXHX-PBBVDAKRSA-N
XLogP3.64
TPSA86.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Gne-781
CID 132275066
Gne-049
CID 121373418
CID 121372947
CID 121372947
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
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,N-dimethyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 137656667
US10696655, Example 126
CID 132169404
1-[3-[(4S)-7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121365493
1-[3-[7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121365495
3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121372814
N-methyl-3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121372816
3-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121372821
N-[5-[1-(5-acetyl-1-tetrahydropyran-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridyl]acetamide
CID 121372850

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde (CID 139398327) is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde.
What is the SMILES notation for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The canonical SMILES for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C=O)C1)N1CCCc2cc(-c3ccn(C)n3)c(C(F)F)cc21.
What is the InChIKey of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The InChIKey is OLDJSBJSZQMXHX-PBBVDAKRSA-N. The full InChI is InChI=1S/C26H32F2N6O2/c1-32-9-4-23(31-32)19-13-17-3-2-8-34(24(17)14-20(19)25(27)28)26(29)21-15-33(16-35)10-5-22(21)30-18-6-11-36-12-7-18/h4,9,13-14,16,18,25,29-30H,2-3,5-8,10-12,15H2,1H3/b29-26+.
What are the key properties of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde?
5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde has a molecular weight of 498.58 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde is sourced from PubChem (CID 139398327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).