5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide

C21H20F3N5O2 — CID 91093947

IUPAC5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide
SMILESCC(=CCC(F)(F)F)C(=O)Nc1ccc(C)c(NC(=O)Cc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C21H20F3N5O2/c1-12-3-4-14(28-20(31)13(2)5-7-21(22,23)24)9-16(12)29-18(30)10-17-15-6-8-25-19(15)27-11-26-17/h3-6,8-9,11H,7,10H2,1-2H3,(H,28,31)(H,29,30)(H,25,26,27)
InChIKeyAZMHMOJYFOUSRD-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.28
Rot. Bonds6

About 5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide

5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide (PubChem CID 91093947) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide.

Molecular Properties

Compound Name5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide
PubChem CID91093947
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide
SMILESCC(=CCC(F)(F)F)C(=O)Nc1ccc(C)c(NC(=O)Cc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C21H20F3N5O2/c1-12-3-4-14(28-20(31)13(2)5-7-21(22,23)24)9-16(12)29-18(30)10-17-15-6-8-25-19(15)27-11-26-17/h3-6,8-9,11H,7,10H2,1-2H3,(H,28,31)(H,29,30)(H,25,26,27)
InChIKeyAZMHMOJYFOUSRD-UHFFFAOYSA-N
XLogP4.28
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.28
H-Bond Donors ≤ 53
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 5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide?
The IUPAC name of 5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide (CID 91093947) is 5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide.
What is the SMILES notation for 5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide?
The canonical SMILES for 5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide is CC(=CCC(F)(F)F)C(=O)Nc1ccc(C)c(NC(=O)Cc2ncnc3[nH]ccc23)c1.
What is the InChIKey of 5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide?
The InChIKey is AZMHMOJYFOUSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-12-3-4-14(28-20(31)13(2)5-7-21(22,23)24)9-16(12)29-18(30)10-17-15-6-8-25-19(15)27-11-26-17/h3-6,8-9,11H,7,10H2,1-2H3,(H,28,31)(H,29,30)(H,25,26,27).
What are the key properties of 5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide?
5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide has a molecular weight of 431.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide is sourced from PubChem (CID 91093947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).