6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile

C50H40F2N8O — CID 177022600

IUPAC6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile
SMILESCC(Nc1c(C#N)cnc2ccc(-c3cc(F)c(O)c(F)c3)cc12)c1ccccc1.[H]/N=C(\CC)c1cncc(-c2ccc3ncc(C#N)c(NC(C)c4ccccc4)c3c2)c1
InChIInChI=1S/C26H23N5.C24H17F2N3O/c1-3-24(28)21-11-20(14-29-15-21)19-9-10-25-23(12-19)26(22(13-27)16-30-25)31-17(2)18-7-5-4-6-8-18;1-14(15-5-3-2-4-6-15)29-23-18(12-27)13-28-22-8-7-16(9-19(22)23)17-10-20(25)24(30)21(26)11-17/h4-12,14-17,28H,3H2,1-2H3,(H,30,31);2-11,13-14,30H,1H3,(H,28,29)/b28-24+;
InChIKeyFCJMBHBWVIOGHY-YTGAECEWSA-N
MW806.92 g/mol
LogP12.05
Rot. Bonds10

About 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile

6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile (PubChem CID 177022600) has the molecular formula C50H40F2N8O and a molecular weight of 806.92 g/mol. Its IUPAC name is 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile
PubChem CID177022600
Molecular FormulaC50H40F2N8O
Molecular Weight806.92 g/mol
Exact Mass806.33
IUPAC Name6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile
SMILESCC(Nc1c(C#N)cnc2ccc(-c3cc(F)c(O)c(F)c3)cc12)c1ccccc1.[H]/N=C(\CC)c1cncc(-c2ccc3ncc(C#N)c(NC(C)c4ccccc4)c3c2)c1
InChIInChI=1S/C26H23N5.C24H17F2N3O/c1-3-24(28)21-11-20(14-29-15-21)19-9-10-25-23(12-19)26(22(13-27)16-30-25)31-17(2)18-7-5-4-6-8-18;1-14(15-5-3-2-4-6-15)29-23-18(12-27)13-28-22-8-7-16(9-19(22)23)17-10-20(25)24(30)21(26)11-17/h4-12,14-17,28H,3H2,1-2H3,(H,30,31);2-11,13-14,30H,1H3,(H,28,29)/b28-24+;
InChIKeyFCJMBHBWVIOGHY-YTGAECEWSA-N
XLogP12.05
TPSA154.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.92
LogP ≤ 512.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Paltusotine
CID 134168328
3-[4-(4-Aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140836905
2-[4-(4-Aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol
CID 140836984
3-[4-(4-Aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 140837181
Paltusotine Hydrochloride
CID 139299805
4-Methyl-3-{[6-(pyridin-4-yl)-2-(trifluoromethyl)quinolin-4-yl]amino}phenol
CID 25023825
17,24-Diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol
CID 10818198
4-[4-[[2-(2,5-Difluorophenyl)-4-pyridinyl]amino]quinolin-7-yl]phenol
CID 164611944
6-(3-Chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile
CID 66716191
6-(3-Chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinoline-3-carbonitrile
CID 89755972
3-[4-(4-Aminopiperidin-1-yl)-3-[3-[(3,3-difluoroazetidin-1-yl)methyl]-5-fluorophenyl]quinolin-6-yl]-2-hydroxybenzonitrile
CID 134168296
3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 134168300

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile?
The IUPAC name of 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile (CID 177022600) is 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile.
What is the SMILES notation for 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile?
The canonical SMILES for 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile is CC(Nc1c(C#N)cnc2ccc(-c3cc(F)c(O)c(F)c3)cc12)c1ccccc1.[H]/N=C(\CC)c1cncc(-c2ccc3ncc(C#N)c(NC(C)c4ccccc4)c3c2)c1.
What is the InChIKey of 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile?
The InChIKey is FCJMBHBWVIOGHY-YTGAECEWSA-N. The full InChI is InChI=1S/C26H23N5.C24H17F2N3O/c1-3-24(28)21-11-20(14-29-15-21)19-9-10-25-23(12-19)26(22(13-27)16-30-25)31-17(2)18-7-5-4-6-8-18;1-14(15-5-3-2-4-6-15)29-23-18(12-27)13-28-22-8-7-16(9-19(22)23)17-10-20(25)24(30)21(26)11-17/h4-12,14-17,28H,3H2,1-2H3,(H,30,31);2-11,13-14,30H,1H3,(H,28,29)/b28-24+;.
What are the key properties of 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile?
6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile has a molecular weight of 806.92 g/mol, XLogP of 12.05, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluoro-4-hydroxyphenyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(5-propanimidoyl-3-pyridinyl)quinoline-3-carbonitrile is sourced from PubChem (CID 177022600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).