3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride

C28H39F3N6O4S — CID 170590191

IUPAC3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride
SMILESCN1CCN(CCCN(C)c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)CC4CCCS(=O)(=O)F)c3c2)CC1
InChIInChI=1S/C28H39F3N6O4S/c1-34-12-14-36(15-13-34)11-4-10-35(2)21-6-7-25-24(17-21)23(8-9-32-25)27(39)33-19-26(38)37-20-28(29,30)18-22(37)5-3-16-42(31,40)41/h6-9,17,22H,3-5,10-16,18-20H2,1-2H3,(H,33,39)
InChIKeyRACQIIAZINMIDI-UHFFFAOYSA-N
MW612.72 g/mol
LogP2.35
Rot. Bonds12

About 3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride

3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride (PubChem CID 170590191) has the molecular formula C28H39F3N6O4S and a molecular weight of 612.72 g/mol. Its IUPAC name is 3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride.

Molecular Properties

Compound Name3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride
PubChem CID170590191
Molecular FormulaC28H39F3N6O4S
Molecular Weight612.72 g/mol
Exact Mass612.27
IUPAC Name3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride
SMILESCN1CCN(CCCN(C)c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)CC4CCCS(=O)(=O)F)c3c2)CC1
InChIInChI=1S/C28H39F3N6O4S/c1-34-12-14-36(15-13-34)11-4-10-35(2)21-6-7-25-24(17-21)23(8-9-32-25)27(39)33-19-26(38)37-20-28(29,30)18-22(37)5-3-16-42(31,40)41/h6-9,17,22H,3-5,10-16,18-20H2,1-2H3,(H,33,39)
InChIKeyRACQIIAZINMIDI-UHFFFAOYSA-N
XLogP2.35
TPSA106.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.72
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride?
The IUPAC name of 3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride (CID 170590191) is 3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride.
What is the SMILES notation for 3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride?
The canonical SMILES for 3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride is CN1CCN(CCCN(C)c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)CC4CCCS(=O)(=O)F)c3c2)CC1.
What is the InChIKey of 3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride?
The InChIKey is RACQIIAZINMIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N6O4S/c1-34-12-14-36(15-13-34)11-4-10-35(2)21-6-7-25-24(17-21)23(8-9-32-25)27(39)33-19-26(38)37-20-28(29,30)18-22(37)5-3-16-42(31,40)41/h6-9,17,22H,3-5,10-16,18-20H2,1-2H3,(H,33,39).
What are the key properties of 3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride?
3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride has a molecular weight of 612.72 g/mol, XLogP of 2.35, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-difluoro-1-[2-[[6-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]quinoline-4-carbonyl]amino]acetyl]pyrrolidin-2-yl]propane-1-sulfonyl fluoride is sourced from PubChem (CID 170590191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).