(E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide

C14H16F3N5O — CID 56947337

IUPAC(E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide
SMILESCc1nn(C)c2nccc(NCCNC(=O)/C=C/C(F)(F)F)c12
InChIInChI=1S/C14H16F3N5O/c1-9-12-10(4-6-20-13(12)22(2)21-9)18-7-8-19-11(23)3-5-14(15,16)17/h3-6H,7-8H2,1-2H3,(H,18,20)(H,19,23)/b5-3+
InChIKeyKBJPAVSSYKNDSF-HWKANZROSA-N
MW327.31 g/mol
LogP1.92
Rot. Bonds5

About (E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide

(E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide (PubChem CID 56947337) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is (E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide
PubChem CID56947337
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name(E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide
SMILESCc1nn(C)c2nccc(NCCNC(=O)/C=C/C(F)(F)F)c12
InChIInChI=1S/C14H16F3N5O/c1-9-12-10(4-6-20-13(12)22(2)21-9)18-7-8-19-11(23)3-5-14(15,16)17/h3-6H,7-8H2,1-2H3,(H,18,20)(H,19,23)/b5-3+
InChIKeyKBJPAVSSYKNDSF-HWKANZROSA-N
XLogP1.92
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide?
The IUPAC name of (E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide (CID 56947337) is (E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for (E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for (E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide is Cc1nn(C)c2nccc(NCCNC(=O)/C=C/C(F)(F)F)c12.
What is the InChIKey of (E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide?
The InChIKey is KBJPAVSSYKNDSF-HWKANZROSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-9-12-10(4-6-20-13(12)22(2)21-9)18-7-8-19-11(23)3-5-14(15,16)17/h3-6H,7-8H2,1-2H3,(H,18,20)(H,19,23)/b5-3+.
What are the key properties of (E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide?
(E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide has a molecular weight of 327.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]ethyl]-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 56947337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).