(2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C18H14Cl2FN5O — CID 118949576

IUPAC(2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@H]1Cn2c(nnc2-c2cccc(F)n2)CN1C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2FN5O/c1-10-8-26-15(23-24-17(26)13-6-3-7-14(21)22-13)9-25(10)18(27)11-4-2-5-12(19)16(11)20/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyIITDXWDZXDVZRA-JTQLQIEISA-N
MW406.25 g/mol
LogP3.83
Rot. Bonds2

About (2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 118949576) has the molecular formula C18H14Cl2FN5O and a molecular weight of 406.25 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID118949576
Molecular FormulaC18H14Cl2FN5O
Molecular Weight406.25 g/mol
Exact Mass405.06
IUPAC Name(2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@H]1Cn2c(nnc2-c2cccc(F)n2)CN1C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2FN5O/c1-10-8-26-15(23-24-17(26)13-6-3-7-14(21)22-13)9-25(10)18(27)11-4-2-5-12(19)16(11)20/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyIITDXWDZXDVZRA-JTQLQIEISA-N
XLogP3.83
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 53.83
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 (2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 118949576) is (2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@H]1Cn2c(nnc2-c2cccc(F)n2)CN1C(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of (2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is IITDXWDZXDVZRA-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14Cl2FN5O/c1-10-8-26-15(23-24-17(26)13-6-3-7-14(21)22-13)9-25(10)18(27)11-4-2-5-12(19)16(11)20/h2-7,10H,8-9H2,1H3/t10-/m0/s1.
What are the key properties of (2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 406.25 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 118949576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).