3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C17H20F3N5 — CID 42951284

IUPAC3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)c1ccc(N2CCCC2c2nnc3n2CCCCC3)nc1
InChIInChI=1S/C17H20F3N5/c18-17(19,20)12-7-8-14(21-11-12)24-10-4-5-13(24)16-23-22-15-6-2-1-3-9-25(15)16/h7-8,11,13H,1-6,9-10H2
InChIKeyKNLPKQZQAQMROL-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.76
Rot. Bonds2

About 3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 42951284) has the molecular formula C17H20F3N5 and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID42951284
Molecular FormulaC17H20F3N5
Molecular Weight351.38 g/mol
Exact Mass351.17
IUPAC Name3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)c1ccc(N2CCCC2c2nnc3n2CCCCC3)nc1
InChIInChI=1S/C17H20F3N5/c18-17(19,20)12-7-8-14(21-11-12)24-10-4-5-13(24)16-23-22-15-6-2-1-3-9-25(15)16/h7-8,11,13H,1-6,9-10H2
InChIKeyKNLPKQZQAQMROL-UHFFFAOYSA-N
XLogP3.76
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 42951284) is 3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is FC(F)(F)c1ccc(N2CCCC2c2nnc3n2CCCCC3)nc1.
What is the InChIKey of 3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is KNLPKQZQAQMROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5/c18-17(19,20)12-7-8-14(21-11-12)24-10-4-5-13(24)16-23-22-15-6-2-1-3-9-25(15)16/h7-8,11,13H,1-6,9-10H2.
What are the key properties of 3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 351.38 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 42951284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).