N-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide

C28H40F2N6O2 — CID 170628991

IUPACN-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide
SMILESCCCC[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(N(C)CCCN3CCNCC3)cc12
InChIInChI=1S/C28H40F2N6O2/c1-3-4-6-22-18-28(29,30)20-36(22)26(37)19-33-27(38)23-9-10-32-25-8-7-21(17-24(23)25)34(2)13-5-14-35-15-11-31-12-16-35/h7-10,17,22,31H,3-6,11-16,18-20H2,1-2H3,(H,33,38)/t22-/m1/s1
InChIKeyZMMSIAKAWICEKO-JOCHJYFZSA-N
MW530.66 g/mol
LogP3.12
Rot. Bonds11

About N-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide

N-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide (PubChem CID 170628991) has the molecular formula C28H40F2N6O2 and a molecular weight of 530.66 g/mol. Its IUPAC name is N-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide
PubChem CID170628991
Molecular FormulaC28H40F2N6O2
Molecular Weight530.66 g/mol
Exact Mass530.32
IUPAC NameN-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide
SMILESCCCC[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(N(C)CCCN3CCNCC3)cc12
InChIInChI=1S/C28H40F2N6O2/c1-3-4-6-22-18-28(29,30)20-36(22)26(37)19-33-27(38)23-9-10-32-25-8-7-21(17-24(23)25)34(2)13-5-14-35-15-11-31-12-16-35/h7-10,17,22,31H,3-6,11-16,18-20H2,1-2H3,(H,33,38)/t22-/m1/s1
InChIKeyZMMSIAKAWICEKO-JOCHJYFZSA-N
XLogP3.12
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide (CID 170628991) is N-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide is CCCC[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(N(C)CCCN3CCNCC3)cc12.
What is the InChIKey of N-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide?
The InChIKey is ZMMSIAKAWICEKO-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H40F2N6O2/c1-3-4-6-22-18-28(29,30)20-36(22)26(37)19-33-27(38)23-9-10-32-25-8-7-21(17-24(23)25)34(2)13-5-14-35-15-11-31-12-16-35/h7-10,17,22,31H,3-6,11-16,18-20H2,1-2H3,(H,33,38)/t22-/m1/s1.
What are the key properties of N-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide?
N-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide has a molecular weight of 530.66 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-butyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[methyl(3-piperazin-1-ylpropyl)amino]quinoline-4-carboxamide is sourced from PubChem (CID 170628991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).