(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

C26H35F2N3O7S — CID 24784625

IUPAC(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
SMILESCCCN1CCC(Oc2ccc(NS(=O)(=O)[C@@]3(C(C)C(F)F)C=CC=CC3)c(C)n2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H31F2N3O3S.C4H4O4/c1-4-13-27-14-10-18(15-27)30-20-9-8-19(17(3)25-20)26-31(28,29)22(16(2)21(23)24)11-6-5-7-12-22;5-3(6)1-2-4(7)8/h5-9,11,16,18,21,26H,4,10,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16?,18?,22-;/m0./s1
InChIKeySTNUMIVLSOKGGY-ZYINQWCYSA-N
MW571.64 g/mol
LogP3.86
Rot. Bonds11

About (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

(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 (PubChem CID 24784625) has the molecular formula C26H35F2N3O7S and a molecular weight of 571.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24784625
Molecular FormulaC26H35F2N3O7S
Molecular Weight571.64 g/mol
Exact Mass571.22
IUPAC Name(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
SMILESCCCN1CCC(Oc2ccc(NS(=O)(=O)[C@@]3(C(C)C(F)F)C=CC=CC3)c(C)n2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H31F2N3O3S.C4H4O4/c1-4-13-27-14-10-18(15-27)30-20-9-8-19(17(3)25-20)26-31(28,29)22(16(2)21(23)24)11-6-5-7-12-22;5-3(6)1-2-4(7)8/h5-9,11,16,18,21,26H,4,10,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16?,18?,22-;/m0./s1
InChIKeySTNUMIVLSOKGGY-ZYINQWCYSA-N
XLogP3.86
TPSA146.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.64
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN1CCC(Oc2ccc(NS(=O)(=O)[C@@]3(C(C)C(F)F)C=CC=CC3)c(C)n2)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (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?
The InChIKey is STNUMIVLSOKGGY-ZYINQWCYSA-N. The full InChI is InChI=1S/C22H31F2N3O3S.C4H4O4/c1-4-13-27-14-10-18(15-27)30-20-9-8-19(17(3)25-20)26-31(28,29)22(16(2)21(23)24)11-6-5-7-12-22;5-3(6)1-2-4(7)8/h5-9,11,16,18,21,26H,4,10,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16?,18?,22-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 571.64 g/mol, XLogP of 3.86, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24784625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).