3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

C16H20F3N3 — CID 95853010

IUPAC3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESC[C@@H]1C[C@H](C)CN(Cc2c(C(F)(F)F)[nH]c3ncccc23)C1
InChIInChI=1S/C16H20F3N3/c1-10-6-11(2)8-22(7-10)9-13-12-4-3-5-20-15(12)21-14(13)16(17,18)19/h3-5,10-11H,6-9H2,1-2H3,(H,20,21)/t10-,11+
InChIKeyDPNZUHQWLYTKES-PHIMTYICSA-N
MW311.35 g/mol
LogP4.06
Rot. Bonds2

About 3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 95853010) has the molecular formula C16H20F3N3 and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID95853010
Molecular FormulaC16H20F3N3
Molecular Weight311.35 g/mol
Exact Mass311.16
IUPAC Name3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESC[C@@H]1C[C@H](C)CN(Cc2c(C(F)(F)F)[nH]c3ncccc23)C1
InChIInChI=1S/C16H20F3N3/c1-10-6-11(2)8-22(7-10)9-13-12-4-3-5-20-15(12)21-14(13)16(17,18)19/h3-5,10-11H,6-9H2,1-2H3,(H,20,21)/t10-,11+
InChIKeyDPNZUHQWLYTKES-PHIMTYICSA-N
XLogP4.06
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (CID 95853010) is 3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is C[C@@H]1C[C@H](C)CN(Cc2c(C(F)(F)F)[nH]c3ncccc23)C1.
What is the InChIKey of 3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is DPNZUHQWLYTKES-PHIMTYICSA-N. The full InChI is InChI=1S/C16H20F3N3/c1-10-6-11(2)8-22(7-10)9-13-12-4-3-5-20-15(12)21-14(13)16(17,18)19/h3-5,10-11H,6-9H2,1-2H3,(H,20,21)/t10-,11+.
What are the key properties of 3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 311.35 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 95853010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).