[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

C28H27FN4O4S — CID 59635024

IUPAC[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3cncc(F)c3)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H27FN4O4S/c1-37-25-15-22(28(34)33-12-10-32(11-13-33)18-20-14-24(29)17-30-16-20)7-8-23(25)19-38(35,36)26-6-2-4-21-5-3-9-31-27(21)26/h2-9,14-17H,10-13,18-19H2,1H3
InChIKeyZVOHSABNXREEPA-UHFFFAOYSA-N
MW534.61 g/mol
LogP3.71
Rot. Bonds7

About [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 59635024) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID59635024
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC Name[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3cncc(F)c3)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H27FN4O4S/c1-37-25-15-22(28(34)33-12-10-32(11-13-33)18-20-14-24(29)17-30-16-20)7-8-23(25)19-38(35,36)26-6-2-4-21-5-3-9-31-27(21)26/h2-9,14-17H,10-13,18-19H2,1H3
InChIKeyZVOHSABNXREEPA-UHFFFAOYSA-N
XLogP3.71
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone with MolForge

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Related Compounds

[4-(Benzenesulfonyl)piperazin-1-yl]-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273460
(1,1-Dioxo-1,4-thiazinan-4-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273816
[4-(1,1-Dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273470
(4-Methylsulfonylpiperidin-1-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273562
N-(2-piperidin-1-ylethyl)-5-propoxy-2-(quinolin-8-ylsulfonylamino)benzamide
CID 172445074
6-Fluoro-4-(4-methoxybenzenesulfonyl)-3-(4-methylpiperidine-1-carbonyl)quinoline
CID 45500849
N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 49854596
N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 49854705
Quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 53235100
N-[4-[4-[(5-fluoropyridin-3-yl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 57410089
N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 57410090
N-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 57410091

Frequently Asked Questions

What is the IUPAC name of [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 59635024) is [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(Cc3cncc(F)c3)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is ZVOHSABNXREEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-37-25-15-22(28(34)33-12-10-32(11-13-33)18-20-14-24(29)17-30-16-20)7-8-23(25)19-38(35,36)26-6-2-4-21-5-3-9-31-27(21)26/h2-9,14-17H,10-13,18-19H2,1H3.
What are the key properties of [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 534.61 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 59635024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).