[[3-[1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino] thiohypofluorite

C21H17F2N9O2S2 — CID 143841092

About [[3-[1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino] thiohypofluorite

[[3-[1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino] thiohypofluorite (PubChem CID 143841092) has the molecular formula C21H17F2N9O2S2 and a molecular weight of 529.56 g/mol. Its IUPAC name is [[3-[1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino] thiohypofluorite.

Molecular Properties

• Compound Name: [[3-[1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino] thiohypofluorite
• PubChem CID: 143841092
• Molecular Formula: C21H17F2N9O2S2
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.09
• IUPAC Name: [[3-[1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino] thiohypofluorite
• SMILES: Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4F)c3)cnc2c(N(SF)c2cc(CO)ns2)n1
• InChI: InChI=1S/C21H17F2N9O2S2/c1-12-8-31-17(7-25-20(31)21(27-12)32(36-23)19-4-14(11-33)29-35-19)13-5-26-30(9-13)10-18(34)28-16-2-3-24-6-15(16)22/h2-9,33H,10-11H2,1H3,(H,24,28,34)
• InChIKey: LBEJDZGIZMVFEI-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 126.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino] thiohypofluorite?

The IUPAC name of [[3-[1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino] thiohypofluorite (CID 143841092) is [[3-[1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino] thiohypofluorite.

What is the SMILES notation for [[3-[1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino] thiohypofluorite?

The canonical SMILES for [[3-[1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino] thiohypofluorite is Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4F)c3)cnc2c(N(SF)c2cc(CO)ns2)n1.

What is the InChIKey of [[3-[1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino] thiohypofluorite?

The InChIKey is LBEJDZGIZMVFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N9O2S2/c1-12-8-31-17(7-25-20(31)21(27-12)32(36-23)19-4-14(11-33)29-35-19)13-5-26-30(9-13)10-18(34)28-16-2-3-24-6-15(16)22/h2-9,33H,10-11H2,1H3,(H,24,28,34).

What are the key properties of [[3-[1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino] thiohypofluorite?

[[3-[1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino] thiohypofluorite has a molecular weight of 529.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino] thiohypofluorite is sourced from PubChem (CID 143841092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).