(E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C18H11F6N3O2 — CID 118267574

IUPAC(E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(OC(F)(F)F)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C18H11F6N3O2/c19-17(20,21)13-6-9(1-3-14(13)29-18(22,23)24)11-5-12-10(2-4-15(25)28)7-26-16(12)27-8-11/h1-8H,(H2,25,28)(H,26,27)/b4-2+
InChIKeyZHSIJWNDJRZDTQ-DUXPYHPUSA-N
MW415.29 g/mol
LogP4.65
Rot. Bonds4

About (E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 118267574) has the molecular formula C18H11F6N3O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is (E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID118267574
Molecular FormulaC18H11F6N3O2
Molecular Weight415.29 g/mol
Exact Mass415.08
IUPAC Name(E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(OC(F)(F)F)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C18H11F6N3O2/c19-17(20,21)13-6-9(1-3-14(13)29-18(22,23)24)11-5-12-10(2-4-15(25)28)7-26-16(12)27-8-11/h1-8H,(H2,25,28)(H,26,27)/b4-2+
InChIKeyZHSIJWNDJRZDTQ-DUXPYHPUSA-N
XLogP4.65
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[4-[(1R)-1-hydroxyethyl]-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267552
(E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267989
(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705584
(E)-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264218
(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267555
(E)-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118254297
3-[5-(4-acetyl-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123755666
3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123557660
(E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123655456
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 118264192
3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123880284
(E)-3-[5-(7-fluoroquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267845

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 118267574) is (E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is NC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(OC(F)(F)F)c(C(F)(F)F)c3)cc12.
What is the InChIKey of (E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is ZHSIJWNDJRZDTQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H11F6N3O2/c19-17(20,21)13-6-9(1-3-14(13)29-18(22,23)24)11-5-12-10(2-4-15(25)28)7-26-16(12)27-8-11/h1-8H,(H2,25,28)(H,26,27)/b4-2+.
What are the key properties of (E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 415.29 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 118267574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).