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

C22H17F3N6O — CID 135237524

IUPACN-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(NC)n4)c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N6O/c1-3-19(32)30-15-7-12(6-14(9-15)22(23,24)25)13-8-16-17(11-29-20(16)28-10-13)18-4-5-27-21(26-2)31-18/h3-11H,1H2,2H3,(H,28,29)(H,30,32)(H,26,27,31)
InChIKeyJCOOSYMKBBRDSS-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.87
Rot. Bonds5

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

N-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 135237524) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is N-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID135237524
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC NameN-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(NC)n4)c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N6O/c1-3-19(32)30-15-7-12(6-14(9-15)22(23,24)25)13-8-16-17(11-29-20(16)28-10-13)18-4-5-27-21(26-2)31-18/h3-11H,1H2,2H3,(H,28,29)(H,30,32)(H,26,27,31)
InChIKeyJCOOSYMKBBRDSS-UHFFFAOYSA-N
XLogP4.87
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 122433455
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-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 149184419
N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide
CID 153279968
N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
CID 122421618
(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-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
CID 122421655
N-[3-[3-[2-methyl-6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421842
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-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206903
(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-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206420

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 135237524) is N-[3-[3-[2-(methylamino)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-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-[2-(methylamino)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(-c4ccnc(NC)n4)c3c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is JCOOSYMKBBRDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O/c1-3-19(32)30-15-7-12(6-14(9-15)22(23,24)25)13-8-16-17(11-29-20(16)28-10-13)18-4-5-27-21(26-2)31-18/h3-11H,1H2,2H3,(H,28,29)(H,30,32)(H,26,27,31).
What are the key properties of N-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?
N-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 438.41 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 135237524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).