5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine

C28H36F2N6O — CID 145092260

IUPAC5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine
SMILES[H]/N=C(\C1=C(NC2CCOC2)CCN(C(=C)C)C1)N1CC(CC(F)F)Cc2cc(-c3cnn(C)c3)ccc21
InChIInChI=1S/C28H36F2N6O/c1-18(2)35-8-6-25(33-23-7-9-37-17-23)24(16-35)28(31)36-14-19(11-27(29)30)10-21-12-20(4-5-26(21)36)22-13-32-34(3)15-22/h4-5,12-13,15,19,23,27,31,33H,1,6-11,14,16-17H2,2-3H3/b31-28+
InChIKeyQWIZUDFHPVHXOY-CCFHIKDMSA-N
MW510.63 g/mol
LogP4.57
Rot. Bonds7

About 5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine

5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 145092260) has the molecular formula C28H36F2N6O and a molecular weight of 510.63 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine
PubChem CID145092260
Molecular FormulaC28H36F2N6O
Molecular Weight510.63 g/mol
Exact Mass510.29
IUPAC Name5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine
SMILES[H]/N=C(\C1=C(NC2CCOC2)CCN(C(=C)C)C1)N1CC(CC(F)F)Cc2cc(-c3cnn(C)c3)ccc21
InChIInChI=1S/C28H36F2N6O/c1-18(2)35-8-6-25(33-23-7-9-37-17-23)24(16-35)28(31)36-14-19(11-27(29)30)10-21-12-20(4-5-26(21)36)22-13-32-34(3)15-22/h4-5,12-13,15,19,23,27,31,33H,1,6-11,14,16-17H2,2-3H3/b31-28+
InChIKeyQWIZUDFHPVHXOY-CCFHIKDMSA-N
XLogP4.57
TPSA69.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.57
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-(piperidin-4-ylmethyl)-6-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline
CID 118354879
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
N-cyclohexyl-2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[1-(methylamino)ethenyl]aniline
CID 132181458
[4-Fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine
CID 134291925
ethyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylate
CID 137250389
N-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine
CID 137250390
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxamide
CID 137250392
1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398168
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
N'-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-1-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 139398411
1-[5-[7-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398513
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine
CID 139398522

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of 5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine (CID 145092260) is 5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine is [H]/N=C(\C1=C(NC2CCOC2)CCN(C(=C)C)C1)N1CC(CC(F)F)Cc2cc(-c3cnn(C)c3)ccc21.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is QWIZUDFHPVHXOY-CCFHIKDMSA-N. The full InChI is InChI=1S/C28H36F2N6O/c1-18(2)35-8-6-25(33-23-7-9-37-17-23)24(16-35)28(31)36-14-19(11-27(29)30)10-21-12-20(4-5-26(21)36)22-13-32-34(3)15-22/h4-5,12-13,15,19,23,27,31,33H,1,6-11,14,16-17H2,2-3H3/b31-28+.
What are the key properties of 5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine?
5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 510.63 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 145092260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).