1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione

C26H22FN5O2 — CID 157359002

IUPAC1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione
SMILESO=C(Cc1ccc(-c2cncnc2)cn1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C26H22FN5O2/c27-20-2-4-24-23(11-20)22(5-8-30-24)17-6-9-32(10-7-17)26(34)25(33)12-21-3-1-18(15-31-21)19-13-28-16-29-14-19/h1-5,8,11,13-17H,6-7,9-10,12H2
InChIKeyBIKMVQVMXCNJLD-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.74
Rot. Bonds5

About 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione

1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione (PubChem CID 157359002) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione.

Molecular Properties

Compound Name1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione
PubChem CID157359002
Molecular FormulaC26H22FN5O2
Molecular Weight455.49 g/mol
Exact Mass455.18
IUPAC Name1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione
SMILESO=C(Cc1ccc(-c2cncnc2)cn1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C26H22FN5O2/c27-20-2-4-24-23(11-20)22(5-8-30-24)17-6-9-32(10-7-17)26(34)25(33)12-21-3-1-18(15-31-21)19-13-28-16-29-14-19/h1-5,8,11,13-17H,6-7,9-10,12H2
InChIKeyBIKMVQVMXCNJLD-UHFFFAOYSA-N
XLogP3.74
TPSA88.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione with MolForge

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Related Compounds

2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetic acid
CID 138687677
4-[[2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]benzamide
CID 139295457
3-(4-chlorophenyl)-1-[(3S,4S)-4-(6-fluoroquinolin-4-yl)-3-hydroxypiperidin-1-yl]propane-1,2-dione;3-(4-chlorophenyl)-1-[(3R,4S)-4-(6-fluoroquinolin-4-yl)-3-hydroxypiperidin-1-yl]propane-1,2-dione;3-(4-chlorophenyl)-1-[(3S,4R)-4-(6-fluoroquinolin-4-yl)-3-hydroxypiperidin-1-yl]propane-1,2-dione;3-(4-chlorophenyl)-1-[(3R,4R)-4-(6-fluoroquinolin-4-yl)-3-hydroxypiperidin-1-yl]propane-1,2-dione
CID 157102398
N-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-2-phenylacetamide
CID 121329944
4-(4-cyclopropylcyclohexyl)-6-fluoroquinoline
CID 154996564
1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]cyclopropane-1-carboxylic acid
CID 138577002
1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one
CID 157151101
3-(4-chlorophenyl)-1-[4-(6-fluoro-8-methylquinolin-4-yl)piperidin-1-yl]propane-1,2-dione
CID 158335303
[6-(aminomethyl)-3-cyclopropyl-2-pyridinyl]-[4-(6-fluoroquinolin-4-yl)cyclohexyl]methanone
CID 162717058
2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-[5-[C-methyl-N-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-2-pyridinyl]-2-oxoacetamide
CID 155280244
[5-(6-fluoroquinolin-4-yl)oxan-2-yl]methanol
CID 155683148
1-[[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]methyl]cyclopropan-1-amine;hydrochloride
CID 154646250

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione?
The IUPAC name of 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione (CID 157359002) is 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione.
What is the SMILES notation for 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione?
The canonical SMILES for 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione is O=C(Cc1ccc(-c2cncnc2)cn1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione?
The InChIKey is BIKMVQVMXCNJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2/c27-20-2-4-24-23(11-20)22(5-8-30-24)17-6-9-32(10-7-17)26(34)25(33)12-21-3-1-18(15-31-21)19-13-28-16-29-14-19/h1-5,8,11,13-17H,6-7,9-10,12H2.
What are the key properties of 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione?
1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione has a molecular weight of 455.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-3-(5-pyrimidin-5-yl-2-pyridinyl)propane-1,2-dione is sourced from PubChem (CID 157359002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).