(E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide

C32H24F6N4O2S — CID 142650934

IUPAC(E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cccc(NC(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)Nc4cccc(C)n4)cc3C(F)(F)F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C32H24F6N4O2S/c1-19-5-3-7-27(39-19)41-29(43)15-11-21-9-13-25(23(17-21)31(33,34)35)45-26-14-10-22(18-24(26)32(36,37)38)12-16-30(44)42-28-8-4-6-20(2)40-28/h3-18H,1-2H3,(H,39,41,43)(H,40,42,44)/b15-11+,16-12+
InChIKeyYTPRUYXUGXMKOL-JOBJLJCHSA-N
MW642.63 g/mol
LogP8.59
Rot. Bonds8

About (E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 142650934) has the molecular formula C32H24F6N4O2S and a molecular weight of 642.63 g/mol. Its IUPAC name is (E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID142650934
Molecular FormulaC32H24F6N4O2S
Molecular Weight642.63 g/mol
Exact Mass642.15
IUPAC Name(E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cccc(NC(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)Nc4cccc(C)n4)cc3C(F)(F)F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C32H24F6N4O2S/c1-19-5-3-7-27(39-19)41-29(43)15-11-21-9-13-25(23(17-21)31(33,34)35)45-26-14-10-22(18-24(26)32(36,37)38)12-16-30(44)42-28-8-4-6-20(2)40-28/h3-18H,1-2H3,(H,39,41,43)(H,40,42,44)/b15-11+,16-12+
InChIKeyYTPRUYXUGXMKOL-JOBJLJCHSA-N
XLogP8.59
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.63
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(6-methyl-2-pyridinyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5059127
(E)-3-(3-aminophenyl)-N-(6-methyl-2-pyridinyl)prop-2-enamide
CID 115342702
(E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 59066667
(E)-3-(2,6-difluorophenyl)-N-(6-methyl-2-pyridinyl)prop-2-enamide
CID 60555034
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 18863191
N-(6-methyl-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide
CID 903281
(E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 11676406
3-(4-tert-butylphenyl)-N-(4,6-dimethyl-2-pyridinyl)prop-2-enamide
CID 896291
1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 54161541
(Z)-3-phenyl-N-[6-[[(Z)-3-phenylprop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 92904671
N-hydroxy-3-[4-[(6-methyl-2-pyridinyl)amino]phenyl]prop-2-enamide
CID 91388739
(E)-N-(6-bromo-2-pyridinyl)-3-(4-fluorophenyl)prop-2-enamide
CID 43520515

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide (CID 142650934) is (E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cccc(NC(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)Nc4cccc(C)n4)cc3C(F)(F)F)c(C(F)(F)F)c2)n1.
What is the InChIKey of (E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is YTPRUYXUGXMKOL-JOBJLJCHSA-N. The full InChI is InChI=1S/C32H24F6N4O2S/c1-19-5-3-7-27(39-19)41-29(43)15-11-21-9-13-25(23(17-21)31(33,34)35)45-26-14-10-22(18-24(26)32(36,37)38)12-16-30(44)42-28-8-4-6-20(2)40-28/h3-18H,1-2H3,(H,39,41,43)(H,40,42,44)/b15-11+,16-12+.
What are the key properties of (E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 642.63 g/mol, XLogP of 8.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 142650934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).