2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile

C28H27FN4O2 — CID 142581253

IUPAC2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)cc1
InChIInChI=1S/C28H27FN4O2/c1-28(2,17-30)20-7-5-18(6-8-20)25-22-15-21(29)9-10-24(22)31-16-23(25)27(35)33-13-11-32(12-14-33)26(34)19-3-4-19/h5-10,15-16,19H,3-4,11-14H2,1-2H3
InChIKeyUKFBZCGDIKGSML-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.54
Rot. Bonds4

About 2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile

2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile (PubChem CID 142581253) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile
PubChem CID142581253
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)cc1
InChIInChI=1S/C28H27FN4O2/c1-28(2,17-30)20-7-5-18(6-8-20)25-22-15-21(29)9-10-24(22)31-16-23(25)27(35)33-13-11-32(12-14-33)26(34)19-3-4-19/h5-10,15-16,19H,3-4,11-14H2,1-2H3
InChIKeyUKFBZCGDIKGSML-UHFFFAOYSA-N
XLogP4.54
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile with MolForge

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Related Compounds

1-(6-Fluoro-3-(4-(methylsulfonyl)piperazine-1-carbonyl)quinolin-4-yl)-4-phenylpiperidine-4-carbonitrile
CID 134821685
N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide
CID 50902705
CID 137628670
CID 137628670
N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide
CID 57398678
N,N-diethyl-4-(1-piperazinyl(8-quinolinyl)methyl)benzamide
CID 9801260
4-Phenyl-quinoline-3-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 11248796
4-(2,4-Difluorophenylamino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571105
4-(2,4-Difluorophenylamino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571147
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-(4-pyridyl)cinchoninamide
CID 2126848
N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide
CID 86280005
4-(4-Benzylpiperazine-1-carbonyl)-2-(pyridin-4-yl)quinoline
CID 4261993
N-(2-(Dimethylamino)ethyl)-2-(4-pyridinyl)-8-quinolinecarboxamide
CID 358077

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile (CID 142581253) is 2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)cc1.
What is the InChIKey of 2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is UKFBZCGDIKGSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-28(2,17-30)20-7-5-18(6-8-20)25-22-15-21(29)9-10-24(22)31-16-23(25)27(35)33-13-11-32(12-14-33)26(34)19-3-4-19/h5-10,15-16,19H,3-4,11-14H2,1-2H3.
What are the key properties of 2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile?
2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 470.55 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 142581253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).