5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride

C40H48ClF4N9O3 — CID 158060990

IUPAC5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride
SMILESCN(C)CC(=O)CCC1CCN(c2ccc(C#N)c3ncccc23)CC1(F)F.CN(C)CC(=O)O.Cl.N#Cc1ccc(N2CC(N)CC(F)(F)C2)c2cccnc12
InChIInChI=1S/C21H24F2N4O.C15H14F2N4.C4H9NO2.ClH/c1-26(2)13-17(28)7-6-16-9-11-27(14-21(16,22)23)19-8-5-15(12-24)20-18(19)4-3-10-25-20;16-15(17)6-11(19)8-21(9-15)13-4-3-10(7-18)14-12(13)2-1-5-20-14;1-5(2)3-4(6)7;/h3-5,8,10,16H,6-7,9,11,13-14H2,1-2H3;1-5,11H,6,8-9,19H2;3H2,1-2H3,(H,6,7);1H
InChIKeyNZPCPBDASRLJJK-UHFFFAOYSA-N
MW814.33 g/mol
LogP5.81
Rot. Bonds9

About 5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride

5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride (PubChem CID 158060990) has the molecular formula C40H48ClF4N9O3 and a molecular weight of 814.33 g/mol. Its IUPAC name is 5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride.

Molecular Properties

Compound Name5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride
PubChem CID158060990
Molecular FormulaC40H48ClF4N9O3
Molecular Weight814.33 g/mol
Exact Mass813.35
IUPAC Name5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride
SMILESCN(C)CC(=O)CCC1CCN(c2ccc(C#N)c3ncccc23)CC1(F)F.CN(C)CC(=O)O.Cl.N#Cc1ccc(N2CC(N)CC(F)(F)C2)c2cccnc12
InChIInChI=1S/C21H24F2N4O.C15H14F2N4.C4H9NO2.ClH/c1-26(2)13-17(28)7-6-16-9-11-27(14-21(16,22)23)19-8-5-15(12-24)20-18(19)4-3-10-25-20;16-15(17)6-11(19)8-21(9-15)13-4-3-10(7-18)14-12(13)2-1-5-20-14;1-5(2)3-4(6)7;/h3-5,8,10,16H,6-7,9,11,13-14H2,1-2H3;1-5,11H,6,8-9,19H2;3H2,1-2H3,(H,6,7);1H
InChIKeyNZPCPBDASRLJJK-UHFFFAOYSA-N
XLogP5.81
TPSA166.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.33
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride?
The IUPAC name of 5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride (CID 158060990) is 5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride.
What is the SMILES notation for 5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride?
The canonical SMILES for 5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride is CN(C)CC(=O)CCC1CCN(c2ccc(C#N)c3ncccc23)CC1(F)F.CN(C)CC(=O)O.Cl.N#Cc1ccc(N2CC(N)CC(F)(F)C2)c2cccnc12.
What is the InChIKey of 5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride?
The InChIKey is NZPCPBDASRLJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O.C15H14F2N4.C4H9NO2.ClH/c1-26(2)13-17(28)7-6-16-9-11-27(14-21(16,22)23)19-8-5-15(12-24)20-18(19)4-3-10-25-20;16-15(17)6-11(19)8-21(9-15)13-4-3-10(7-18)14-12(13)2-1-5-20-14;1-5(2)3-4(6)7;/h3-5,8,10,16H,6-7,9,11,13-14H2,1-2H3;1-5,11H,6,8-9,19H2;3H2,1-2H3,(H,6,7);1H.
What are the key properties of 5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride?
5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride has a molecular weight of 814.33 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-3,3-difluoropiperidin-1-yl)quinoline-8-carbonitrile;2-(dimethylamino)acetic acid;5-[4-[4-(dimethylamino)-3-oxobutyl]-3,3-difluoropiperidin-1-yl]quinoline-8-carbonitrile;hydrochloride is sourced from PubChem (CID 158060990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).