[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

C19H14ClF4N5O — CID 86271207

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@H]1c2nnn(-c3cccc(F)n3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H14ClF4N5O/c1-10-17-13(29(27-26-17)15-7-3-6-14(21)25-15)8-9-28(10)18(30)11-4-2-5-12(16(11)20)19(22,23)24/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyAXOWPJIMTDLJMF-JTQLQIEISA-N
MW439.80 g/mol
LogP4.23
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 86271207) has the molecular formula C19H14ClF4N5O and a molecular weight of 439.80 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID86271207
Molecular FormulaC19H14ClF4N5O
Molecular Weight439.80 g/mol
Exact Mass439.08
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@H]1c2nnn(-c3cccc(F)n3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H14ClF4N5O/c1-10-17-13(29(27-26-17)15-7-3-6-14(21)25-15)8-9-28(10)18(30)11-4-2-5-12(16(11)20)19(22,23)24/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyAXOWPJIMTDLJMF-JTQLQIEISA-N
XLogP4.23
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.80
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 86271207) is [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is C[C@H]1c2nnn(-c3cccc(F)n3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is AXOWPJIMTDLJMF-JTQLQIEISA-N. The full InChI is InChI=1S/C19H14ClF4N5O/c1-10-17-13(29(27-26-17)15-7-3-6-14(21)25-15)8-9-28(10)18(30)11-4-2-5-12(16(11)20)19(22,23)24/h2-7,10H,8-9H2,1H3/t10-/m0/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 439.80 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 86271207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).