3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one

C17H21F3N4O — CID 73050335

About 3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one (PubChem CID 73050335) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one
• PubChem CID: 73050335
• Molecular Formula: C17H21F3N4O
• Molecular Weight: 354.38 g/mol
• Exact Mass: 354.17
• IUPAC Name: 3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one
• SMILES: CC1CCN(C(=O)CC(F)(F)F)CC1N(C)c1ccnc2[nH]ccc12
• InChI: InChI=1S/C17H21F3N4O/c1-11-5-8-24(15(25)9-17(18,19)20)10-14(11)23(2)13-4-7-22-16-12(13)3-6-21-16/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,21,22)
• InChIKey: XTVQCHJLSKTNDL-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.38
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one?

The IUPAC name of 3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one (CID 73050335) is 3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one is CC1CCN(C(=O)CC(F)(F)F)CC1N(C)c1ccnc2[nH]ccc12.

What is the InChIKey of 3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one?

The InChIKey is XTVQCHJLSKTNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-11-5-8-24(15(25)9-17(18,19)20)10-14(11)23(2)13-4-7-22-16-12(13)3-6-21-16/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,21,22).

What are the key properties of 3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one?

3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one has a molecular weight of 354.38 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 73050335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).