3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

C16H21F3N4 — CID 95853347

IUPAC3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)N1CCN(Cc2c(C(F)(F)F)[nH]c3ncccc23)CC1
InChIInChI=1S/C16H21F3N4/c1-11(2)23-8-6-22(7-9-23)10-13-12-4-3-5-20-15(12)21-14(13)16(17,18)19/h3-5,11H,6-10H2,1-2H3,(H,20,21)
InChIKeyFNYBISPDUUDPRH-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.11
Rot. Bonds3

About 3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 95853347) has the molecular formula C16H21F3N4 and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID95853347
Molecular FormulaC16H21F3N4
Molecular Weight326.37 g/mol
Exact Mass326.17
IUPAC Name3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)N1CCN(Cc2c(C(F)(F)F)[nH]c3ncccc23)CC1
InChIInChI=1S/C16H21F3N4/c1-11(2)23-8-6-22(7-9-23)10-13-12-4-3-5-20-15(12)21-14(13)16(17,18)19/h3-5,11H,6-10H2,1-2H3,(H,20,21)
InChIKeyFNYBISPDUUDPRH-UHFFFAOYSA-N
XLogP3.11
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (CID 95853347) is 3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is CC(C)N1CCN(Cc2c(C(F)(F)F)[nH]c3ncccc23)CC1.
What is the InChIKey of 3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is FNYBISPDUUDPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4/c1-11(2)23-8-6-22(7-9-23)10-13-12-4-3-5-20-15(12)21-14(13)16(17,18)19/h3-5,11H,6-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 326.37 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 95853347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).