[(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate

C21H22F4N4O3 — CID 167515457

IUPAC[(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate
SMILESCNC(C)/C(C(N)=O)=C(/COC=O)Nc1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H22F4N4O3/c1-12(27-2)19(20(26)31)17(10-32-11-30)29-18-8-13(3-4-28-18)5-14-6-15(21(23,24)25)9-16(22)7-14/h3-4,6-9,11-12,27H,5,10H2,1-2H3,(H2,26,31)(H,28,29)/b19-17+
InChIKeyQYZWPQOREYVWFZ-HTXNQAPBSA-N
MW454.42 g/mol
LogP2.76
Rot. Bonds10

About [(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate

[(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate (PubChem CID 167515457) has the molecular formula C21H22F4N4O3 and a molecular weight of 454.42 g/mol. Its IUPAC name is [(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate.

Molecular Properties

Compound Name[(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate
PubChem CID167515457
Molecular FormulaC21H22F4N4O3
Molecular Weight454.42 g/mol
Exact Mass454.16
IUPAC Name[(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate
SMILESCNC(C)/C(C(N)=O)=C(/COC=O)Nc1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H22F4N4O3/c1-12(27-2)19(20(26)31)17(10-32-11-30)29-18-8-13(3-4-28-18)5-14-6-15(21(23,24)25)9-16(22)7-14/h3-4,6-9,11-12,27H,5,10H2,1-2H3,(H2,26,31)(H,28,29)/b19-17+
InChIKeyQYZWPQOREYVWFZ-HTXNQAPBSA-N
XLogP2.76
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(2E)-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]hydrazinylidene]-3-(methylamino)propanal
CID 156852805
5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide
CID 167515447
N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide
CID 162739866
(2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal
CID 156852831
tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium
CID 171615178
methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate
CID 115350555
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide
CID 156852766
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid
CID 156852723
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide
CID 156852896
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

Frequently Asked Questions

What is the IUPAC name of [(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate?
The IUPAC name of [(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate (CID 167515457) is [(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate.
What is the SMILES notation for [(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate?
The canonical SMILES for [(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate is CNC(C)/C(C(N)=O)=C(/COC=O)Nc1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1.
What is the InChIKey of [(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate?
The InChIKey is QYZWPQOREYVWFZ-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H22F4N4O3/c1-12(27-2)19(20(26)31)17(10-32-11-30)29-18-8-13(3-4-28-18)5-14-6-15(21(23,24)25)9-16(22)7-14/h3-4,6-9,11-12,27H,5,10H2,1-2H3,(H2,26,31)(H,28,29)/b19-17+.
What are the key properties of [(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate?
[(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate has a molecular weight of 454.42 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate is sourced from PubChem (CID 167515457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).