(E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide

C21H24F4N4O2 — CID 156852758

IUPAC(E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide
SMILESCNC(=O)/C(=C(\CO)Nc1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1)C(C)NC
InChIInChI=1S/C21H24F4N4O2/c1-12(26-2)19(20(31)27-3)17(11-30)29-18-9-13(4-5-28-18)6-14-7-15(21(23,24)25)10-16(22)8-14/h4-5,7-10,12,26,30H,6,11H2,1-3H3,(H,27,31)(H,28,29)/b19-17+
InChIKeyCNDBEZTZXPRBCE-HTXNQAPBSA-N
MW440.44 g/mol
LogP2.84
Rot. Bonds8

About (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide

(E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide (PubChem CID 156852758) has the molecular formula C21H24F4N4O2 and a molecular weight of 440.44 g/mol. Its IUPAC name is (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide
PubChem CID156852758
Molecular FormulaC21H24F4N4O2
Molecular Weight440.44 g/mol
Exact Mass440.18
IUPAC Name(E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide
SMILESCNC(=O)/C(=C(\CO)Nc1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1)C(C)NC
InChIInChI=1S/C21H24F4N4O2/c1-12(26-2)19(20(31)27-3)17(11-30)29-18-9-13(4-5-28-18)6-14-7-15(21(23,24)25)10-16(22)8-14/h4-5,7-10,12,26,30H,6,11H2,1-3H3,(H,27,31)(H,28,29)/b19-17+
InChIKeyCNDBEZTZXPRBCE-HTXNQAPBSA-N
XLogP2.84
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate
CID 167515457
(2E)-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]hydrazinylidene]-3-(methylamino)propanal
CID 156852805
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid
CID 156852723
N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide
CID 162739866
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide
CID 156852766
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
CID 166732137
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid
CID 156852733
3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one
CID 162739859
(2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal
CID 156852831
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
CID 156852785
5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide
CID 167515447
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide
CID 156852896

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide?
The IUPAC name of (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide (CID 156852758) is (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide.
What is the SMILES notation for (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide?
The canonical SMILES for (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide is CNC(=O)/C(=C(\CO)Nc1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1)C(C)NC.
What is the InChIKey of (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide?
The InChIKey is CNDBEZTZXPRBCE-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H24F4N4O2/c1-12(26-2)19(20(31)27-3)17(11-30)29-18-9-13(4-5-28-18)6-14-7-15(21(23,24)25)10-16(22)8-14/h4-5,7-10,12,26,30H,6,11H2,1-3H3,(H,27,31)(H,28,29)/b19-17+.
What are the key properties of (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide?
(E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide has a molecular weight of 440.44 g/mol, XLogP of 2.84, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide is sourced from PubChem (CID 156852758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).