acetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide

C32H39F2N5S — CID 164594526

IUPACacetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide
SMILESC#C.C#Cc1cnc(CC)c(S(=C)(=C)Nc2ccc(F)c([C@@H]3CC/C(=C(/C)C(=C)N/C(C)=N/C)N(C)C3)c2F)c1
InChIInChI=1S/C30H37F2N5S.C2H2/c1-10-22-16-28(25(11-2)34-17-22)38(8,9)36-26-14-13-24(31)29(30(26)32)23-12-15-27(37(7)18-23)19(3)20(4)35-21(5)33-6;1-2/h1,13-14,16-17,23,36H,4,8-9,11-12,15,18H2,2-3,5-7H3,(H,33,35);1-2H/b27-19+;/t23-;/m1./s1
InChIKeyMVONNUDHAZOXMH-XDNBBQFISA-N
MW563.76 g/mol
LogP6.44
Rot. Bonds7

About acetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide

acetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide (PubChem CID 164594526) has the molecular formula C32H39F2N5S and a molecular weight of 563.76 g/mol. Its IUPAC name is acetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide.

Molecular Properties

Compound Nameacetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide
PubChem CID164594526
Molecular FormulaC32H39F2N5S
Molecular Weight563.76 g/mol
Exact Mass563.29
IUPAC Nameacetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide
SMILESC#C.C#Cc1cnc(CC)c(S(=C)(=C)Nc2ccc(F)c([C@@H]3CC/C(=C(/C)C(=C)N/C(C)=N/C)N(C)C3)c2F)c1
InChIInChI=1S/C30H37F2N5S.C2H2/c1-10-22-16-28(25(11-2)34-17-22)38(8,9)36-26-14-13-24(31)29(30(26)32)23-12-15-27(37(7)18-23)19(3)20(4)35-21(5)33-6;1-2/h1,13-14,16-17,23,36H,4,8-9,11-12,15,18H2,2-3,5-7H3,(H,33,35);1-2H/b27-19+;/t23-;/m1./s1
InChIKeyMVONNUDHAZOXMH-XDNBBQFISA-N
XLogP6.44
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide?
The IUPAC name of acetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide (CID 164594526) is acetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide.
What is the SMILES notation for acetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide?
The canonical SMILES for acetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide is C#C.C#Cc1cnc(CC)c(S(=C)(=C)Nc2ccc(F)c([C@@H]3CC/C(=C(/C)C(=C)N/C(C)=N/C)N(C)C3)c2F)c1.
What is the InChIKey of acetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide?
The InChIKey is MVONNUDHAZOXMH-XDNBBQFISA-N. The full InChI is InChI=1S/C30H37F2N5S.C2H2/c1-10-22-16-28(25(11-2)34-17-22)38(8,9)36-26-14-13-24(31)29(30(26)32)23-12-15-27(37(7)18-23)19(3)20(4)35-21(5)33-6;1-2/h1,13-14,16-17,23,36H,4,8-9,11-12,15,18H2,2-3,5-7H3,(H,33,35);1-2H/b27-19+;/t23-;/m1./s1.
What are the key properties of acetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide?
acetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide has a molecular weight of 563.76 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide is sourced from PubChem (CID 164594526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).