(4-fluorophenyl)-[8-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C21H23F2N7OS — CID 162353814

About (4-fluorophenyl)-[8-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(4-fluorophenyl)-[8-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 162353814) has the molecular formula C21H23F2N7OS and a molecular weight of 459.53 g/mol. Its IUPAC name is (4-fluorophenyl)-[8-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

• Compound Name: (4-fluorophenyl)-[8-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• PubChem CID: 162353814
• Molecular Formula: C21H23F2N7OS
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.17
• IUPAC Name: (4-fluorophenyl)-[8-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• SMILES: Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3CCN2CC[C@H](F)C2)n1
• InChI: InChI=1S/C21H23F2N7OS/c1-13-24-20(32-27-13)19-26-25-18-17(7-9-28-8-6-16(23)12-28)29(10-11-30(18)19)21(31)14-2-4-15(22)5-3-14/h2-5,16-17H,6-12H2,1H3/t16-,17?/m0/s1
• InChIKey: ZLWLUJZXJYKQGL-BHWOMJMDSA-N
• XLogP: 2.88
• TPSA: 80.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[8-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The IUPAC name of (4-fluorophenyl)-[8-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 162353814) is (4-fluorophenyl)-[8-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

What is the SMILES notation for (4-fluorophenyl)-[8-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The canonical SMILES for (4-fluorophenyl)-[8-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3CCN2CC[C@H](F)C2)n1.

What is the InChIKey of (4-fluorophenyl)-[8-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The InChIKey is ZLWLUJZXJYKQGL-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H23F2N7OS/c1-13-24-20(32-27-13)19-26-25-18-17(7-9-28-8-6-16(23)12-28)29(10-11-30(18)19)21(31)14-2-4-15(22)5-3-14/h2-5,16-17H,6-12H2,1H3/t16-,17?/m0/s1.

What are the key properties of (4-fluorophenyl)-[8-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

(4-fluorophenyl)-[8-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 459.53 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)-[8-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 162353814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).