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

C22H24F2N6O2 — CID 154966321

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
SMILESCN1CCN(c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)CC1
InChIInChI=1S/C22H24F2N6O2/c1-28-6-8-29(9-7-28)15-2-3-19-18(10-15)17(4-5-26-19)21(32)27-13-20(31)30-14-22(23,24)11-16(30)12-25/h2-5,10,16H,6-9,11,13-14H2,1H3,(H,27,32)/t16-/m0/s1
InChIKeyNDCNXGNCUPBCEF-INIZCTEOSA-N
MW442.47 g/mol
LogP1.48
Rot. Bonds4

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide (PubChem CID 154966321) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
PubChem CID154966321
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
SMILESCN1CCN(c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)CC1
InChIInChI=1S/C22H24F2N6O2/c1-28-6-8-29(9-7-28)15-2-3-19-18(10-15)17(4-5-26-19)21(32)27-13-20(31)30-14-22(23,24)11-16(30)12-25/h2-5,10,16H,6-9,11,13-14H2,1H3,(H,27,32)/t16-/m0/s1
InChIKeyNDCNXGNCUPBCEF-INIZCTEOSA-N
XLogP1.48
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid
CID 154961053
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-fluoro-3-methylpyrrolidin-1-yl)quinoline-4-carboxamide
CID 164532876
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-dimethylpiperidin-1-yl)quinoline-4-carboxamide
CID 164532771
(2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 167554197
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-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide
CID 150109043
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide
CID 154976239
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide
CID 164532674
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethenyl)quinoline-4-carboxamide
CID 151377138
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]quinoline-4-carboxamide
CID 164533044
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide
CID 154942099
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-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide (CID 154966321) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide is CN1CCN(c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)CC1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
The InChIKey is NDCNXGNCUPBCEF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-28-6-8-29(9-7-28)15-2-3-19-18(10-15)17(4-5-26-19)21(32)27-13-20(31)30-14-22(23,24)11-16(30)12-25/h2-5,10,16H,6-9,11,13-14H2,1H3,(H,27,32)/t16-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide is sourced from PubChem (CID 154966321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).