6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide

C22H21F4N5O2 — CID 159901032

IUPAC6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(C(F)(F)F)=N4)CC2)c(F)n1
InChIInChI=1S/C22H21F4N5O2/c1-27-21(33)16-4-5-17(20(23)29-16)31-8-6-30(7-9-31)12-13-2-3-15-14(10-13)11-18(32)19(28-15)22(24,25)26/h2-5,10H,6-9,11-12H2,1H3,(H,27,33)
InChIKeyVRNLYCFODDFEBW-UHFFFAOYSA-N
MW463.44 g/mol
LogP2.66
Rot. Bonds4

About 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide

6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 159901032) has the molecular formula C22H21F4N5O2 and a molecular weight of 463.44 g/mol. Its IUPAC name is 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID159901032
Molecular FormulaC22H21F4N5O2
Molecular Weight463.44 g/mol
Exact Mass463.16
IUPAC Name6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(C(F)(F)F)=N4)CC2)c(F)n1
InChIInChI=1S/C22H21F4N5O2/c1-27-21(33)16-4-5-17(20(23)29-16)31-8-6-30(7-9-31)12-13-2-3-15-14(10-13)11-18(32)19(28-15)22(24,25)26/h2-5,10H,6-9,11-12H2,1H3,(H,27,33)
InChIKeyVRNLYCFODDFEBW-UHFFFAOYSA-N
XLogP2.66
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Azd9574
CID 162524593
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CID 10414428
(3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70695076
6-[1-[4-(Trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide
CID 118255633
6-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxamide
CID 118255648
6-[1-[4-(Trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
CID 118255663
6-[4-methyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
CID 118267016
6-[4-acetyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
CID 118267018
N-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide
CID 23728544
6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
CID 23729106
N-[3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 72703842
N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 118521914

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 159901032) is 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(C(F)(F)F)=N4)CC2)c(F)n1.
What is the InChIKey of 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is VRNLYCFODDFEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O2/c1-27-21(33)16-4-5-17(20(23)29-16)31-8-6-30(7-9-31)12-13-2-3-15-14(10-13)11-18(32)19(28-15)22(24,25)26/h2-5,10H,6-9,11-12H2,1H3,(H,27,33).
What are the key properties of 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 463.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 159901032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).