methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate

C22H25ClFN3O5S — CID 126541103

IUPACmethyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(=O)(=O)C2CCN(C3COC3)CC2)nc1
InChIInChI=1S/C22H25ClFN3O5S/c1-31-22(28)15-2-3-16(25-11-15)12-27(17-4-5-21(24)20(23)10-17)33(29,30)19-6-8-26(9-7-19)18-13-32-14-18/h2-5,10-11,18-19H,6-9,12-14H2,1H3
InChIKeyBLBAMJKVKYDDDL-UHFFFAOYSA-N
MW497.98 g/mol
LogP2.86
Rot. Bonds7

About methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate

methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate (PubChem CID 126541103) has the molecular formula C22H25ClFN3O5S and a molecular weight of 497.98 g/mol. Its IUPAC name is methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
PubChem CID126541103
Molecular FormulaC22H25ClFN3O5S
Molecular Weight497.98 g/mol
Exact Mass497.12
IUPAC Namemethyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(=O)(=O)C2CCN(C3COC3)CC2)nc1
InChIInChI=1S/C22H25ClFN3O5S/c1-31-22(28)15-2-3-16(25-11-15)12-27(17-4-5-21(24)20(23)10-17)33(29,30)19-6-8-26(9-7-19)18-13-32-14-18/h2-5,10-11,18-19H,6-9,12-14H2,1H3
InChIKeyBLBAMJKVKYDDDL-UHFFFAOYSA-N
XLogP2.86
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
CID 134584407
methyl 6-[(N-(1-methylpiperidin-4-yl)sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541031
methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
CID 158475831
2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine
CID 175131525
N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide
CID 126508848
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate
CID 126545884
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
CID 161129832
4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine
CID 175127012
ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate
CID 145238586
N-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxamide
CID 134584865
methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate
CID 126506380
methyl 6-[(4-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894486

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate (CID 126541103) is methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(=O)(=O)C2CCN(C3COC3)CC2)nc1.
What is the InChIKey of methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate?
The InChIKey is BLBAMJKVKYDDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O5S/c1-31-22(28)15-2-3-16(25-11-15)12-27(17-4-5-21(24)20(23)10-17)33(29,30)19-6-8-26(9-7-19)18-13-32-14-18/h2-5,10-11,18-19H,6-9,12-14H2,1H3.
What are the key properties of methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate?
methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate has a molecular weight of 497.98 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 126541103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).