N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide

C22H26F2N4O3 — CID 177064143

IUPACN-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide
SMILESCC(C)C(=O)C1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(N(C)C)cc12
InChIInChI=1S/C22H26F2N4O3/c1-13(2)20(30)18-10-22(23,24)12-28(18)19(29)11-26-21(31)15-7-8-25-17-6-5-14(27(3)4)9-16(15)17/h5-9,13,18H,10-12H2,1-4H3,(H,26,31)
InChIKeyZUYZIWLOVNZCBQ-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.49
Rot. Bonds6

About N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide

N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide (PubChem CID 177064143) has the molecular formula C22H26F2N4O3 and a molecular weight of 432.47 g/mol. Its IUPAC name is N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide
PubChem CID177064143
Molecular FormulaC22H26F2N4O3
Molecular Weight432.47 g/mol
Exact Mass432.20
IUPAC NameN-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide
SMILESCC(C)C(=O)C1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(N(C)C)cc12
InChIInChI=1S/C22H26F2N4O3/c1-13(2)20(30)18-10-22(23,24)12-28(18)19(29)11-26-21(31)15-7-8-25-17-6-5-14(27(3)4)9-16(15)17/h5-9,13,18H,10-12H2,1-4H3,(H,26,31)
InChIKeyZUYZIWLOVNZCBQ-UHFFFAOYSA-N
XLogP2.49
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide?
The IUPAC name of N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide (CID 177064143) is N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide is CC(C)C(=O)C1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(N(C)C)cc12.
What is the InChIKey of N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide?
The InChIKey is ZUYZIWLOVNZCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O3/c1-13(2)20(30)18-10-22(23,24)12-28(18)19(29)11-26-21(31)15-7-8-25-17-6-5-14(27(3)4)9-16(15)17/h5-9,13,18H,10-12H2,1-4H3,(H,26,31).
What are the key properties of N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide?
N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide is sourced from PubChem (CID 177064143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).