ethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate

C31H44F3N7O3S — CID 153335872

IUPACethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate
SMILESC=C/C(=N\C(=C)N)OSNC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1N1CC(CC)CCC1(C)C.CC
InChIInChI=1S/C29H38F3N7O3S.C2H6/c1-6-20-10-12-27(4,5)38(18-20)25-21(26(40)37-43-42-23(7-2)34-19(3)33)8-9-22(35-25)39-16-11-24(36-39)41-17-15-28(13-14-28)29(30,31)32;1-2/h7-9,11,16,20H,2-3,6,10,12-15,17-18,33H2,1,4-5H3,(H,37,40);1-2H3/b34-23+;
InChIKeyZMANEDPLJUGUAE-ABYLTVOZSA-N
MW651.80 g/mol
LogP7.13
Rot. Bonds12

About ethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate

ethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate (PubChem CID 153335872) has the molecular formula C31H44F3N7O3S and a molecular weight of 651.80 g/mol. Its IUPAC name is ethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate.

Molecular Properties

Compound Nameethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate
PubChem CID153335872
Molecular FormulaC31H44F3N7O3S
Molecular Weight651.80 g/mol
Exact Mass651.32
IUPAC Nameethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate
SMILESC=C/C(=N\C(=C)N)OSNC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1N1CC(CC)CCC1(C)C.CC
InChIInChI=1S/C29H38F3N7O3S.C2H6/c1-6-20-10-12-27(4,5)38(18-20)25-21(26(40)37-43-42-23(7-2)34-19(3)33)8-9-22(35-25)39-16-11-24(36-39)41-17-15-28(13-14-28)29(30,31)32;1-2/h7-9,11,16,20H,2-3,6,10,12-15,17-18,33H2,1,4-5H3,(H,37,40);1-2H3/b34-23+;
InChIKeyZMANEDPLJUGUAE-ABYLTVOZSA-N
XLogP7.13
TPSA119.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.80
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate with MolForge

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Related Compounds

2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
CID 153351081
2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
CID 134399014
N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134393452
N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
CID 161378525
6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-N-(2-trimethylgermylphenyl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 153351075
[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate
CID 153335620
N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
CID 134398742
N-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 170392094
N-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-4-trimethylgermylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
CID 156680992
tert-butyl 4-[3-[[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428518
N-(benzenesulfinyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134399597
N-[[6-(butylamino)-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
CID 156639214

Frequently Asked Questions

What is the IUPAC name of ethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate?
The IUPAC name of ethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate (CID 153335872) is ethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate.
What is the SMILES notation for ethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate?
The canonical SMILES for ethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate is C=C/C(=N\C(=C)N)OSNC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1N1CC(CC)CCC1(C)C.CC.
What is the InChIKey of ethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate?
The InChIKey is ZMANEDPLJUGUAE-ABYLTVOZSA-N. The full InChI is InChI=1S/C29H38F3N7O3S.C2H6/c1-6-20-10-12-27(4,5)38(18-20)25-21(26(40)37-43-42-23(7-2)34-19(3)33)8-9-22(35-25)39-16-11-24(36-39)41-17-15-28(13-14-28)29(30,31)32;1-2/h7-9,11,16,20H,2-3,6,10,12-15,17-18,33H2,1,4-5H3,(H,37,40);1-2H3/b34-23+;.
What are the key properties of ethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate?
ethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate has a molecular weight of 651.80 g/mol, XLogP of 7.13, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[[2-(5-ethyl-2,2-dimethylpiperidin-1-yl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl (1E)-N-(1-aminoethenyl)prop-2-enimidate is sourced from PubChem (CID 153335872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).