3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide

C16H17F3N6O — CID 134224914

IUPAC3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)(CC(=O)NCC(F)(F)F)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C16H17F3N6O/c1-15(2,5-12(26)21-8-16(17,18)19)25-7-10(6-24-25)13-11-3-4-20-14(11)23-9-22-13/h3-4,6-7,9H,5,8H2,1-2H3,(H,21,26)(H,20,22,23)
InChIKeyUJUUMQRTARJCGF-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.63
Rot. Bonds5

About 3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide

3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 134224914) has the molecular formula C16H17F3N6O and a molecular weight of 366.35 g/mol. Its IUPAC name is 3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID134224914
Molecular FormulaC16H17F3N6O
Molecular Weight366.35 g/mol
Exact Mass366.14
IUPAC Name3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)(CC(=O)NCC(F)(F)F)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C16H17F3N6O/c1-15(2,5-12(26)21-8-16(17,18)19)25-7-10(6-24-25)13-11-3-4-20-14(11)23-9-22-13/h3-4,6-7,9H,5,8H2,1-2H3,(H,21,26)(H,20,22,23)
InChIKeyUJUUMQRTARJCGF-UHFFFAOYSA-N
XLogP2.63
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide (CID 134224914) is 3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide is CC(C)(CC(=O)NCC(F)(F)F)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is UJUUMQRTARJCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O/c1-15(2,5-12(26)21-8-16(17,18)19)25-7-10(6-24-25)13-11-3-4-20-14(11)23-9-22-13/h3-4,6-7,9H,5,8H2,1-2H3,(H,21,26)(H,20,22,23).
What are the key properties of 3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide?
3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 366.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 134224914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).