5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C21H23F3N6 — CID 78318673

IUPAC5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)n1nc(-c2cnc3[nH]cc(C#N)c3c2)cc1C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H23F3N6/c1-13(2)30-19(14-3-5-29(6-4-14)12-21(22,23)24)8-18(28-30)15-7-17-16(9-25)11-27-20(17)26-10-15/h7-8,10-11,13-14H,3-6,12H2,1-2H3,(H,26,27)
InChIKeyRJQPMQMPLLBRKN-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.62
Rot. Bonds4

About 5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 78318673) has the molecular formula C21H23F3N6 and a molecular weight of 416.45 g/mol. Its IUPAC name is 5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID78318673
Molecular FormulaC21H23F3N6
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)n1nc(-c2cnc3[nH]cc(C#N)c3c2)cc1C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H23F3N6/c1-13(2)30-19(14-3-5-29(6-4-14)12-21(22,23)24)8-18(28-30)15-7-17-16(9-25)11-27-20(17)26-10-15/h7-8,10-11,13-14H,3-6,12H2,1-2H3,(H,26,27)
InChIKeyRJQPMQMPLLBRKN-UHFFFAOYSA-N
XLogP4.62
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile 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 5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 78318673) is 5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is CC(C)n1nc(-c2cnc3[nH]cc(C#N)c3c2)cc1C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is RJQPMQMPLLBRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6/c1-13(2)30-19(14-3-5-29(6-4-14)12-21(22,23)24)8-18(28-30)15-7-17-16(9-25)11-27-20(17)26-10-15/h7-8,10-11,13-14H,3-6,12H2,1-2H3,(H,26,27).
What are the key properties of 5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 416.45 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 78318673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).