3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one

C16H20F3N5O — CID 11164105

IUPAC3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCN(C(=O)CC(F)(F)F)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C16H20F3N5O/c1-10-4-6-24(13(25)7-16(17,18)19)8-12(10)23(2)15-11-3-5-20-14(11)21-9-22-15/h3,5,9-10,12H,4,6-8H2,1-2H3,(H,20,21,22)/t10-,12+/m1/s1
InChIKeyMTRMACOHLXKTOY-PWSUYJOCSA-N
MW355.36 g/mol
LogP2.58
Rot. Bonds3

About 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one (PubChem CID 11164105) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one
PubChem CID11164105
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCN(C(=O)CC(F)(F)F)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C16H20F3N5O/c1-10-4-6-24(13(25)7-16(17,18)19)8-12(10)23(2)15-11-3-5-20-14(11)21-9-22-15/h3,5,9-10,12H,4,6-8H2,1-2H3,(H,20,21,22)/t10-,12+/m1/s1
InChIKeyMTRMACOHLXKTOY-PWSUYJOCSA-N
XLogP2.58
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one (CID 11164105) is 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one is C[C@@H]1CCN(C(=O)CC(F)(F)F)C[C@@H]1N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one?
The InChIKey is MTRMACOHLXKTOY-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-10-4-6-24(13(25)7-16(17,18)19)8-12(10)23(2)15-11-3-5-20-14(11)21-9-22-15/h3,5,9-10,12H,4,6-8H2,1-2H3,(H,20,21,22)/t10-,12+/m1/s1.
What are the key properties of 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one has a molecular weight of 355.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 11164105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).