[4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite

C25H24FN5OS — CID 170737033

About [4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite

[4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite (PubChem CID 170737033) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is [4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite.

Molecular Properties

• Compound Name: [4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite
• PubChem CID: 170737033
• Molecular Formula: C25H24FN5OS
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.17
• IUPAC Name: [4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite
• SMILES: Cn1cnnc1C1(c2cccc(-n3cc(C4CC4)c4ccn(SF)c4c3=O)c2)CC2(CC2)C1
• InChI: InChI=1S/C25H24FN5OS/c1-29-15-27-28-23(29)25(13-24(14-25)8-9-24)17-3-2-4-18(11-17)30-12-20(16-5-6-16)19-7-10-31(33-26)21(19)22(30)32/h2-4,7,10-12,15-16H,5-6,8-9,13-14H2,1H3
• InChIKey: XRLCTKXXIRVGSH-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 57.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite?

The IUPAC name of [4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite (CID 170737033) is [4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite.

What is the SMILES notation for [4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite?

The canonical SMILES for [4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite is Cn1cnnc1C1(c2cccc(-n3cc(C4CC4)c4ccn(SF)c4c3=O)c2)CC2(CC2)C1.

What is the InChIKey of [4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite?

The InChIKey is XRLCTKXXIRVGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-29-15-27-28-23(29)25(13-24(14-25)8-9-24)17-3-2-4-18(11-17)30-12-20(16-5-6-16)19-7-10-31(33-26)21(19)22(30)32/h2-4,7,10-12,15-16H,5-6,8-9,13-14H2,1H3.

What are the key properties of [4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite?

[4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite has a molecular weight of 461.57 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite is sourced from PubChem (CID 170737033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).