[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C22H23F6N5O5S — CID 162332644

About [(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162332644) has the molecular formula C22H23F6N5O5S and a molecular weight of 583.51 g/mol. Its IUPAC name is [(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162332644
• Molecular Formula: C22H23F6N5O5S
• Molecular Weight: 583.51 g/mol
• Exact Mass: 583.13
• IUPAC Name: [(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: C[C@@H]1CCN(C(=O)c2cscn2)CC1N(C)c1ccnc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21N5OS.2C2HF3O2/c1-12-5-8-23(18(24)14-10-25-11-21-14)9-16(12)22(2)15-4-7-20-17-13(15)3-6-19-17;2*3-2(4,5)1(6)7/h3-4,6-7,10-12,16H,5,8-9H2,1-2H3,(H,19,20);2*(H,6,7)/t12-,16?;;/m1../s1
• InChIKey: MBQNRHATBBIFAI-BPANGVNGSA-N
• XLogP: 4.27
• TPSA: 139.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.51
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 162332644) is [(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is C[C@@H]1CCN(C(=O)c2cscn2)CC1N(C)c1ccnc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MBQNRHATBBIFAI-BPANGVNGSA-N. The full InChI is InChI=1S/C18H21N5OS.2C2HF3O2/c1-12-5-8-23(18(24)14-10-25-11-21-14)9-16(12)22(2)15-4-7-20-17-13(15)3-6-19-17;2*3-2(4,5)1(6)7/h3-4,6-7,10-12,16H,5,8-9H2,1-2H3,(H,19,20);2*(H,6,7)/t12-,16?;;/m1../s1.

What are the key properties of [(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.51 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162332644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).