1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide

C38H51FN6O10S — CID 158377097

IUPAC1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide
SMILESCCC(=O)N1CCC(Oc2ccc(N)c(C)n2)C1.CCCN1CCC(Oc2ccc(NS(=O)(=O)c3ccc(OCCF)cc3)c(C)n2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H28FN3O4S.C13H19N3O2.C4H4O4/c1-3-12-25-13-10-18(15-25)29-21-9-8-20(16(2)23-21)24-30(26,27)19-6-4-17(5-7-19)28-14-11-22;1-3-13(17)16-7-6-10(8-16)18-12-5-4-11(14)9(2)15-12;5-3(6)1-2-4(7)8/h4-9,18,24H,3,10-15H2,1-2H3;4-5,10H,3,6-8,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyZFUNLQDIBIVBNX-WXXKFALUSA-N
MW802.92 g/mol
LogP4.48
Rot. Bonds15

About 1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide

1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide (PubChem CID 158377097) has the molecular formula C38H51FN6O10S and a molecular weight of 802.92 g/mol. Its IUPAC name is 1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide
PubChem CID158377097
Molecular FormulaC38H51FN6O10S
Molecular Weight802.92 g/mol
Exact Mass802.34
IUPAC Name1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide
SMILESCCC(=O)N1CCC(Oc2ccc(N)c(C)n2)C1.CCCN1CCC(Oc2ccc(NS(=O)(=O)c3ccc(OCCF)cc3)c(C)n2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H28FN3O4S.C13H19N3O2.C4H4O4/c1-3-12-25-13-10-18(15-25)29-21-9-8-20(16(2)23-21)24-30(26,27)19-6-4-17(5-7-19)28-14-11-22;1-3-13(17)16-7-6-10(8-16)18-12-5-4-11(14)9(2)15-12;5-3(6)1-2-4(7)8/h4-9,18,24H,3,10-15H2,1-2H3;4-5,10H,3,6-8,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyZFUNLQDIBIVBNX-WXXKFALUSA-N
XLogP4.48
TPSA223.81 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.92
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide with MolForge

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Related Compounds

(E)-but-2-enedioic acid;(1R)-1-(1,1-difluoropropan-2-yl)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]cyclohexa-2,4-diene-1-sulfonamide
CID 24784625
4-(2-fluoroethoxy)-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide
CID 24785114
1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
CID 66883252
(E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103537604
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119412585
1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one
CID 90637305
1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 126852340
2-(4-methoxyphenyl)-1-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]ethanone
CID 129416498
4-methoxy-N-(1-propanoylpiperidin-4-yl)benzenesulfonamide
CID 110819170
1-(4-ethoxyphenyl)-3-[2-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one
CID 90638848
4-propoxy-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121108109
4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide
CID 66882499

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide (CID 158377097) is 1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide is CCC(=O)N1CCC(Oc2ccc(N)c(C)n2)C1.CCCN1CCC(Oc2ccc(NS(=O)(=O)c3ccc(OCCF)cc3)c(C)n2)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide?
The InChIKey is ZFUNLQDIBIVBNX-WXXKFALUSA-N. The full InChI is InChI=1S/C21H28FN3O4S.C13H19N3O2.C4H4O4/c1-3-12-25-13-10-18(15-25)29-21-9-8-20(16(2)23-21)24-30(26,27)19-6-4-17(5-7-19)28-14-11-22;1-3-13(17)16-7-6-10(8-16)18-12-5-4-11(14)9(2)15-12;5-3(6)1-2-4(7)8/h4-9,18,24H,3,10-15H2,1-2H3;4-5,10H,3,6-8,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of 1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide?
1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide has a molecular weight of 802.92 g/mol, XLogP of 4.48, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-amino-6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one;(E)-but-2-enedioic acid;4-(2-fluoroethoxy)-N-[2-methyl-6-(1-propylpyrrolidin-3-yl)oxy-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 158377097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).