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

C21H14F3N5O — CID 122433455

IUPACN-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccncn4)c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N5O/c1-2-19(30)29-15-6-12(5-14(8-15)21(22,23)24)13-7-16-17(10-27-20(16)26-9-13)18-3-4-25-11-28-18/h2-11H,1H2,(H,26,27)(H,29,30)
InChIKeyKRNDKAGQOQNYHO-UHFFFAOYSA-N
MW409.37 g/mol
LogP4.83
Rot. Bonds4

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

N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 122433455) has the molecular formula C21H14F3N5O and a molecular weight of 409.37 g/mol. Its IUPAC name is N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID122433455
Molecular FormulaC21H14F3N5O
Molecular Weight409.37 g/mol
Exact Mass409.12
IUPAC NameN-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccncn4)c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N5O/c1-2-19(30)29-15-6-12(5-14(8-15)21(22,23)24)13-7-16-17(10-27-20(16)26-9-13)18-3-4-25-11-28-18/h2-11H,1H2,(H,26,27)(H,29,30)
InChIKeyKRNDKAGQOQNYHO-UHFFFAOYSA-N
XLogP4.83
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.83
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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Related Compounds

N-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 135237524
N-[3-[(propan-2-ylamino)methyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
CID 122421957
N-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
CID 122421551
N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 122421941
N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide
CID 153279968
N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 149184419
(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide
CID 135238179
N-[6-oxo-1-[2-(propan-2-ylamino)ethyl]-4-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-enamide
CID 122421422
N-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 146260688
N-[2-oxo-1-[2-(propan-2-ylamino)ethyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]prop-2-enamide
CID 122421528
(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide
CID 135253578
N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
CID 122421618

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 122433455) is N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccncn4)c3c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is KRNDKAGQOQNYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O/c1-2-19(30)29-15-6-12(5-14(8-15)21(22,23)24)13-7-16-17(10-27-20(16)26-9-13)18-3-4-25-11-28-18/h2-11H,1H2,(H,26,27)(H,29,30).
What are the key properties of N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide?
N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 409.37 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 122433455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).