6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C29H37F2N7O3 — CID 178006748

IUPAC6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCCCC(=O)N1CCN(CCCN(C)c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)CC1
InChIInChI=1S/C29H37F2N7O3/c1-3-5-26(39)37-14-12-36(13-15-37)11-4-10-35(2)21-6-7-25-24(16-21)23(8-9-33-25)28(41)34-19-27(40)38-20-29(30,31)17-22(38)18-32/h6-9,16,22H,3-5,10-15,17,19-20H2,1-2H3,(H,34,41)/t22-/m0/s1
InChIKeyIKOIOQPSCVYNPZ-QFIPXVFZSA-N
MW569.66 g/mol
LogP2.49
Rot. Bonds10

About 6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 178006748) has the molecular formula C29H37F2N7O3 and a molecular weight of 569.66 g/mol. Its IUPAC name is 6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID178006748
Molecular FormulaC29H37F2N7O3
Molecular Weight569.66 g/mol
Exact Mass569.29
IUPAC Name6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCCCC(=O)N1CCN(CCCN(C)c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)CC1
InChIInChI=1S/C29H37F2N7O3/c1-3-5-26(39)37-14-12-36(13-15-37)11-4-10-35(2)21-6-7-25-24(16-21)23(8-9-33-25)28(41)34-19-27(40)38-20-29(30,31)17-22(38)18-32/h6-9,16,22H,3-5,10-15,17,19-20H2,1-2H3,(H,34,41)/t22-/m0/s1
InChIKeyIKOIOQPSCVYNPZ-QFIPXVFZSA-N
XLogP2.49
TPSA112.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of 6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 178006748) is 6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for 6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is CCCC(=O)N1CCN(CCCN(C)c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)CC1.
What is the InChIKey of 6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is IKOIOQPSCVYNPZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H37F2N7O3/c1-3-5-26(39)37-14-12-36(13-15-37)11-4-10-35(2)21-6-7-25-24(16-21)23(8-9-33-25)28(41)34-19-27(40)38-20-29(30,31)17-22(38)18-32/h6-9,16,22H,3-5,10-15,17,19-20H2,1-2H3,(H,34,41)/t22-/m0/s1.
What are the key properties of 6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 569.66 g/mol, XLogP of 2.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-butanoylpiperazin-1-yl)propyl-methylamino]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 178006748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).