1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C26H31F3N6O2 — CID 162575716

IUPAC1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cn(C)nc3C(F)C(F)F)ccc21
InChIInChI=1S/C26H31F3N6O2/c1-15(36)34-9-7-21(31-18-13-37-14-18)20(12-34)26(30)35-8-3-4-17-10-16(5-6-22(17)35)19-11-33(2)32-24(19)23(27)25(28)29/h5-6,10-11,18,23,25,30-31H,3-4,7-9,12-14H2,1-2H3/b30-26+
InChIKeyNICMITDMTDTWNI-URGPHPNLSA-N
MW516.57 g/mol
LogP3.59
Rot. Bonds6

About 1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 162575716) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID162575716
Molecular FormulaC26H31F3N6O2
Molecular Weight516.57 g/mol
Exact Mass516.25
IUPAC Name1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cn(C)nc3C(F)C(F)F)ccc21
InChIInChI=1S/C26H31F3N6O2/c1-15(36)34-9-7-21(31-18-13-37-14-18)20(12-34)26(30)35-8-3-4-17-10-16(5-6-22(17)35)19-11-33(2)32-24(19)23(27)25(28)29/h5-6,10-11,18,23,25,30-31H,3-4,7-9,12-14H2,1-2H3/b30-26+
InChIKeyNICMITDMTDTWNI-URGPHPNLSA-N
XLogP3.59
TPSA86.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 53.59
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'}

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Related Compounds

(2S,4R)-1-acetyl-2-methyl-6-{1-[2-(methylamino)ethyl]-1H-pyrazol-4-yl}-N-phenyl-1,2,3,4-tetrahydro-4-quinolinamine trifluoroacetate
CID 52936221
1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-3,3,3-trifluoropropan-1-one
CID 118079075
1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone
CID 118079240
1-[4-Acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone
CID 118079241
1-[4-Acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-3,3,3-trifluoropropan-1-one
CID 118079714
1-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372762
1-[3-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372779
1-[3-[7-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372783
1-[3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373188
1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373455
1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121376937
1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121416872

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 162575716) is 1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cn(C)nc3C(F)C(F)F)ccc21.
What is the InChIKey of 1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is NICMITDMTDTWNI-URGPHPNLSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-15(36)34-9-7-21(31-18-13-37-14-18)20(12-34)26(30)35-8-3-4-17-10-16(5-6-22(17)35)19-11-33(2)32-24(19)23(27)25(28)29/h5-6,10-11,18,23,25,30-31H,3-4,7-9,12-14H2,1-2H3/b30-26+.
What are the key properties of 1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 516.57 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 162575716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).