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

C30H37F2N5S — CID 164594527

IUPACN-[(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#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/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/h1,13-14,16-17,23,36H,4,8-9,11-12,15,18H2,2-3,5-7H3,(H,33,35)/b27-19+/t23-/m1/s1
InChIKeyDSWWRICYKNNKNV-LRRHNFBNSA-N
MW537.72 g/mol
LogP6.19
Rot. Bonds7

About 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

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 164594527) has the molecular formula C30H37F2N5S and a molecular weight of 537.72 g/mol. Its IUPAC name is 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 NameN-[(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 CID164594527
Molecular FormulaC30H37F2N5S
Molecular Weight537.72 g/mol
Exact Mass537.27
IUPAC NameN-[(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#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/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/h1,13-14,16-17,23,36H,4,8-9,11-12,15,18H2,2-3,5-7H3,(H,33,35)/b27-19+/t23-/m1/s1
InChIKeyDSWWRICYKNNKNV-LRRHNFBNSA-N
XLogP6.19
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.72
LogP ≤ 56.19
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 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

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Related Compounds

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
N-[1-[(6R)-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)amino]-2,6-difluorophenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]ethenyl]-N'-methylethanimidamide;formaldehyde
CID 164594172
(3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde
CID 164594723
N-[2,4-difluoro-3-[(6S)-1-(1H-imidazol-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
CID 164594370
5-chloro-N-[2,4-difluoro-3-[1-(1H-imidazol-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 164593691
4-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzenesulfonamide
CID 107461994
1-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 118793169
5-(6-amino-2,3-difluoroanilino)-1-methylpiperidin-2-one
CID 64656316
3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide
CID 145380236
6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 152622724
N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline
CID 164593698
6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine
CID 167602832

Frequently Asked Questions

What is the IUPAC name of 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 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 164594527) is 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 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 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#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 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 DSWWRICYKNNKNV-LRRHNFBNSA-N. The full InChI is InChI=1S/C30H37F2N5S/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/h1,13-14,16-17,23,36H,4,8-9,11-12,15,18H2,2-3,5-7H3,(H,33,35)/b27-19+/t23-/m1/s1.
What are the key properties of 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?
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 537.72 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 164594527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).