(4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C21H21F2N5O — CID 177370987

IUPAC(4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1c2nnc(-c3cccc(C(C)(C)F)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H21F2N5O/c1-13-18-25-26-19(16-5-4-6-17(24-16)21(2,3)23)28(18)12-11-27(13)20(29)14-7-9-15(22)10-8-14/h4-10,13H,11-12H2,1-3H3/t13-/m1/s1
InChIKeyJWFHCDMQSAQZHG-CYBMUJFWSA-N
MW397.43 g/mol
LogP3.90
Rot. Bonds3

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

(4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 177370987) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is (4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID177370987
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name(4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1c2nnc(-c3cccc(C(C)(C)F)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H21F2N5O/c1-13-18-25-26-19(16-5-4-6-17(24-16)21(2,3)23)28(18)12-11-27(13)20(29)14-7-9-15(22)10-8-14/h4-10,13H,11-12H2,1-3H3/t13-/m1/s1
InChIKeyJWFHCDMQSAQZHG-CYBMUJFWSA-N
XLogP3.90
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 177370987) is (4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@@H]1c2nnc(-c3cccc(C(C)(C)F)n3)n2CCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is JWFHCDMQSAQZHG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-13-18-25-26-19(16-5-4-6-17(24-16)21(2,3)23)28(18)12-11-27(13)20(29)14-7-9-15(22)10-8-14/h4-10,13H,11-12H2,1-3H3/t13-/m1/s1.
What are the key properties of (4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 397.43 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 177370987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).