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

C24H28F2N6O2 — CID 139398486

IUPAC1-[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
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C24H28F2N6O2/c1-14(33)31-5-4-21(29-17-12-34-13-17)20(11-31)24(27)32-6-3-15-7-18(16-9-28-30(2)10-16)19(23(25)26)8-22(15)32/h7-10,17,23,27,29H,3-6,11-13H2,1-2H3/b27-24+
InChIKeyUJGKUUDGLPSUTP-SOYKGTTHSA-N
MW470.52 g/mol
LogP2.86
Rot. Bonds5

About 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

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 (PubChem CID 139398486) has the molecular formula C24H28F2N6O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID139398486
Molecular FormulaC24H28F2N6O2
Molecular Weight470.52 g/mol
Exact Mass470.22
IUPAC Name1-[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
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C24H28F2N6O2/c1-14(33)31-5-4-21(29-17-12-34-13-17)20(11-31)24(27)32-6-3-15-7-18(16-9-28-30(2)10-16)19(23(25)26)8-22(15)32/h7-10,17,23,27,29H,3-6,11-13H2,1-2H3/b27-24+
InChIKeyUJGKUUDGLPSUTP-SOYKGTTHSA-N
XLogP2.86
TPSA86.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.86
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

1-[5-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091155
4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
CID 139398242
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-[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
2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 176983379
1-[1-acetyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-5-carbonitrile
CID 145091853
1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398898
1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 176985369
2-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide
CID 164919480
4-[9-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 176982894
4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
CID 145090679
4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 176982398

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 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?
The InChIKey is UJGKUUDGLPSUTP-SOYKGTTHSA-N. The full InChI is InChI=1S/C24H28F2N6O2/c1-14(33)31-5-4-21(29-17-12-34-13-17)20(11-31)24(27)32-6-3-15-7-18(16-9-28-30(2)10-16)19(23(25)26)8-22(15)32/h7-10,17,23,27,29H,3-6,11-13H2,1-2H3/b27-24+.
What are the key properties of 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?
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 has a molecular weight of 470.52 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139398486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).