(E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C17H10F3N5O — CID 118267989

IUPAC(E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESN#Cc1ncc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc1C(F)(F)F
InChIInChI=1S/C17H10F3N5O/c18-17(19,20)13-4-11(7-23-14(13)5-21)10-3-12-9(1-2-15(22)26)6-24-16(12)25-8-10/h1-4,6-8H,(H2,22,26)(H,24,25)/b2-1+
InChIKeyJASFOUNWMKKBFJ-OWOJBTEDSA-N
MW357.30 g/mol
LogP3.01
Rot. Bonds3

About (E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 118267989) has the molecular formula C17H10F3N5O and a molecular weight of 357.30 g/mol. Its IUPAC name is (E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID118267989
Molecular FormulaC17H10F3N5O
Molecular Weight357.30 g/mol
Exact Mass357.08
IUPAC Name(E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESN#Cc1ncc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc1C(F)(F)F
InChIInChI=1S/C17H10F3N5O/c18-17(19,20)13-4-11(7-23-14(13)5-21)10-3-12-9(1-2-15(22)26)6-24-16(12)25-8-10/h1-4,6-8H,(H2,22,26)(H,24,25)/b2-1+
InChIKeyJASFOUNWMKKBFJ-OWOJBTEDSA-N
XLogP3.01
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 118267989) is (E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is N#Cc1ncc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is JASFOUNWMKKBFJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C17H10F3N5O/c18-17(19,20)13-4-11(7-23-14(13)5-21)10-3-12-9(1-2-15(22)26)6-24-16(12)25-8-10/h1-4,6-8H,(H2,22,26)(H,24,25)/b2-1+.
What are the key properties of (E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 357.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 118267989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).