[(3R,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 87095098

IUPAC[(3R,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)
SMILESC[C@@H]1CCN(C(=O)c2cscn2)C[C@@H]1N(C)c1ccnc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=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
InChIKeyMBQNRHATBBIFAI-JCTZKOOHSA-N
MW583.51 g/mol
LogP4.27
Rot. Bonds3

About [(3R,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)

[(3R,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 87095098) has the molecular formula C22H23F6N5O5S and a molecular weight of 583.51 g/mol. Its IUPAC name is [(3R,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[(3R,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 CID87095098
Molecular FormulaC22H23F6N5O5S
Molecular Weight583.51 g/mol
Exact Mass583.13
IUPAC Name[(3R,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)
SMILESC[C@@H]1CCN(C(=O)c2cscn2)C[C@@H]1N(C)c1ccnc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=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
InChIKeyMBQNRHATBBIFAI-JCTZKOOHSA-N
XLogP4.27
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.51
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3R,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) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,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 [(3R,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 87095098) is [(3R,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 [(3R,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 [(3R,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)C[C@@H]1N(C)c1ccnc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(3R,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-JCTZKOOHSA-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 [(3R,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)?
[(3R,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 [(3R,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 87095098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).