N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide

C22H24F2N6O3 — CID 162489719

IUPACN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCN3CCNCC3)cc12
InChIInChI=1S/C22H24F2N6O3/c23-22(24)10-15(11-25)30(13-22)20(31)12-28-21(32)17-3-4-27-19-2-1-16(9-18(17)19)33-14-29-7-5-26-6-8-29/h1-4,9,15,26H,5-8,10,12-14H2,(H,28,32)
InChIKeyOEIUVPYIJAOSLD-UHFFFAOYSA-N
MW458.47 g/mol
LogP0.97
Rot. Bonds6

About N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide (PubChem CID 162489719) has the molecular formula C22H24F2N6O3 and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide
PubChem CID162489719
Molecular FormulaC22H24F2N6O3
Molecular Weight458.47 g/mol
Exact Mass458.19
IUPAC NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCN3CCNCC3)cc12
InChIInChI=1S/C22H24F2N6O3/c23-22(24)10-15(11-25)30(13-22)20(31)12-28-21(32)17-3-4-27-19-2-1-16(9-18(17)19)33-14-29-7-5-26-6-8-29/h1-4,9,15,26H,5-8,10,12-14H2,(H,28,32)
InChIKeyOEIUVPYIJAOSLD-UHFFFAOYSA-N
XLogP0.97
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide
CID 176994134
6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 175942557
6-(3-azidopropoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 171783682
(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid
CID 154961053
2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium
CID 170605819
4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline
CID 169258948
N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide
CID 178032509
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethenyl]quinoline-4-carboxamide
CID 151272634
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2,3-dihydro-1H-indol-5-yl)quinoline-4-carboxamide
CID 152724134
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 154966321
2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide
CID 175526507
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide
CID 151114197

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide?
The IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide (CID 162489719) is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCN3CCNCC3)cc12.
What is the InChIKey of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide?
The InChIKey is OEIUVPYIJAOSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O3/c23-22(24)10-15(11-25)30(13-22)20(31)12-28-21(32)17-3-4-27-19-2-1-16(9-18(17)19)33-14-29-7-5-26-6-8-29/h1-4,9,15,26H,5-8,10,12-14H2,(H,28,32).
What are the key properties of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide?
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide is sourced from PubChem (CID 162489719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).