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

C20H21F2N3O3 — CID 170712594

IUPACN-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCC(C)C(=O)C1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C20H21F2N3O3/c1-12(2)18(27)16-9-20(21,22)11-25(16)17(26)10-24-19(28)14-7-8-23-15-6-4-3-5-13(14)15/h3-8,12,16H,9-11H2,1-2H3,(H,24,28)
InChIKeyASTJZLBDIYWHHF-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.43
Rot. Bonds5

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

N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 170712594) has the molecular formula C20H21F2N3O3 and a molecular weight of 389.40 g/mol. Its IUPAC name is N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID170712594
Molecular FormulaC20H21F2N3O3
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC NameN-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCC(C)C(=O)C1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C20H21F2N3O3/c1-12(2)18(27)16-9-20(21,22)11-25(16)17(26)10-24-19(28)14-7-8-23-15-6-4-3-5-13(14)15/h3-8,12,16H,9-11H2,1-2H3,(H,24,28)
InChIKeyASTJZLBDIYWHHF-UHFFFAOYSA-N
XLogP2.43
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide
CID 177064143
N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide
CID 177064082
N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 168949027
4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen
CID 170590202
N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 90655562
N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 170712276
N-[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 148820534
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide
CID 156826823
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethenyl)quinoline-4-carboxamide
CID 151377138
N-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164620234
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 154966321
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide
CID 138683897

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 170712594) is N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is CC(C)C(=O)C1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12.
What is the InChIKey of N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is ASTJZLBDIYWHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c1-12(2)18(27)16-9-20(21,22)11-25(16)17(26)10-24-19(28)14-7-8-23-15-6-4-3-5-13(14)15/h3-8,12,16H,9-11H2,1-2H3,(H,24,28).
What are the key properties of N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 389.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]quinoline-4-carboxamide is sourced from PubChem (CID 170712594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).