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

C23H28F2N6O — CID 145090481

IUPAC1-[4-amino-5-[3-(2,2-difluoroethyl)-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(N)CCN(C(C)=O)C1)N1CC(CC(F)F)Cc2cc(-c3cnn(C)c3)ccc21
InChIInChI=1S/C23H28F2N6O/c1-14(32)30-6-5-20(26)19(13-30)23(27)31-11-15(8-22(24)25)7-17-9-16(3-4-21(17)31)18-10-28-29(2)12-18/h3-4,9-10,12,15,22,27H,5-8,11,13,26H2,1-2H3/b27-23+
InChIKeyYIUKYFBXTPLZCK-SLEBQGDGSA-N
MW442.51 g/mol
LogP3.16
Rot. Bonds4

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

1-[4-amino-5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 145090481) has the molecular formula C23H28F2N6O and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-[4-amino-5-[3-(2,2-difluoroethyl)-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-amino-5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID145090481
Molecular FormulaC23H28F2N6O
Molecular Weight442.51 g/mol
Exact Mass442.23
IUPAC Name1-[4-amino-5-[3-(2,2-difluoroethyl)-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(N)CCN(C(C)=O)C1)N1CC(CC(F)F)Cc2cc(-c3cnn(C)c3)ccc21
InChIInChI=1S/C23H28F2N6O/c1-14(32)30-6-5-20(26)19(13-30)23(27)31-11-15(8-22(24)25)7-17-9-16(3-4-21(17)31)18-10-28-29(2)12-18/h3-4,9-10,12,15,22,27H,5-8,11,13,26H2,1-2H3/b27-23+
InChIKeyYIUKYFBXTPLZCK-SLEBQGDGSA-N
XLogP3.16
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091870
1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3R)-5-oxaspiro[2.4]heptan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 162574372
benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145090308
1-[5-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398486
1-[3-[(3S)-3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[(3R)-3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 158465006
[1-ethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methanol
CID 145091312
1-[3-[3-(methoxymethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372826
1-[1-methyl-3-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372664
1-[1-ethyl-3-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176986088
1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091833
1-[1-methyl-3-[(3S)-3-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372953
(3R)-3-ethyl-6-(1-methylpyrazol-4-yl)-1-propan-2-yl-3,4-dihydro-2H-quinoline
CID 121382739

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-[3-(2,2-difluoroethyl)-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-amino-5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 145090481) is 1-[4-amino-5-[3-(2,2-difluoroethyl)-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-amino-5-[3-(2,2-difluoroethyl)-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-amino-5-[3-(2,2-difluoroethyl)-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(N)CCN(C(C)=O)C1)N1CC(CC(F)F)Cc2cc(-c3cnn(C)c3)ccc21.
What is the InChIKey of 1-[4-amino-5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is YIUKYFBXTPLZCK-SLEBQGDGSA-N. The full InChI is InChI=1S/C23H28F2N6O/c1-14(32)30-6-5-20(26)19(13-30)23(27)31-11-15(8-22(24)25)7-17-9-16(3-4-21(17)31)18-10-28-29(2)12-18/h3-4,9-10,12,15,22,27H,5-8,11,13,26H2,1-2H3/b27-23+.
What are the key properties of 1-[4-amino-5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-amino-5-[3-(2,2-difluoroethyl)-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 442.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-[3-(2,2-difluoroethyl)-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 145090481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).