N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide

C23H15F4N3O — CID 166062953

IUPACN-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(-c2cnc3[nH]ccc3c2)c1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C23H15F4N3O/c24-19-6-5-18(23(25,26)27)12-20(19)30-21(31)7-4-14-2-1-3-15(10-14)17-11-16-8-9-28-22(16)29-13-17/h1-13H,(H,28,29)(H,30,31)
InChIKeyJVYUVPUXBXPLHH-UHFFFAOYSA-N
MW425.39 g/mol
LogP6.04
Rot. Bonds4

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

N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (PubChem CID 166062953) has the molecular formula C23H15F4N3O and a molecular weight of 425.39 g/mol. Its IUPAC name is N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
PubChem CID166062953
Molecular FormulaC23H15F4N3O
Molecular Weight425.39 g/mol
Exact Mass425.12
IUPAC NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(-c2cnc3[nH]ccc3c2)c1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C23H15F4N3O/c24-19-6-5-18(23(25,26)27)12-20(19)30-21(31)7-4-14-2-1-3-15(10-14)17-11-16-8-9-28-22(16)29-13-17/h1-13H,(H,28,29)(H,30,31)
InChIKeyJVYUVPUXBXPLHH-UHFFFAOYSA-N
XLogP6.04
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.39
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (CID 166062953) is N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is O=C(C=Cc1cccc(-c2cnc3[nH]ccc3c2)c1)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The InChIKey is JVYUVPUXBXPLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N3O/c24-19-6-5-18(23(25,26)27)12-20(19)30-21(31)7-4-14-2-1-3-15(10-14)17-11-16-8-9-28-22(16)29-13-17/h1-13H,(H,28,29)(H,30,31).
What are the key properties of N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide has a molecular weight of 425.39 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 166062953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).