1,4-difluorobenzene;6-pyrrolidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylimidazo[1,2-a]pyridine-3-carboxamide

C26H23F2N7OS — CID 144985670

About 1,4-difluorobenzene;6-pyrrolidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylimidazo[1,2-a]pyridine-3-carboxamide

1,4-difluorobenzene;6-pyrrolidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 144985670) has the molecular formula C26H23F2N7OS and a molecular weight of 519.58 g/mol. Its IUPAC name is 1,4-difluorobenzene;6-pyrrolidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1,4-difluorobenzene;6-pyrrolidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylimidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 144985670
• Molecular Formula: C26H23F2N7OS
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1,4-difluorobenzene;6-pyrrolidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylimidazo[1,2-a]pyridine-3-carboxamide
• SMILES: Fc1ccc(F)cc1.O=C(NSc1ccc(-n2cncn2)cc1)c1cnc2ccc(N3CCCC3)cn12
• InChI: InChI=1S/C20H19N7OS.C6H4F2/c28-20(24-29-17-6-3-15(4-7-17)27-14-21-13-23-27)18-11-22-19-8-5-16(12-26(18)19)25-9-1-2-10-25;7-5-1-2-6(8)4-3-5/h3-8,11-14H,1-2,9-10H2,(H,24,28);1-4H
• InChIKey: XAEHJXWTJWAQKD-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 80.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-difluorobenzene;6-pyrrolidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylimidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of 1,4-difluorobenzene;6-pyrrolidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylimidazo[1,2-a]pyridine-3-carboxamide (CID 144985670) is 1,4-difluorobenzene;6-pyrrolidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylimidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for 1,4-difluorobenzene;6-pyrrolidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylimidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for 1,4-difluorobenzene;6-pyrrolidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylimidazo[1,2-a]pyridine-3-carboxamide is Fc1ccc(F)cc1.O=C(NSc1ccc(-n2cncn2)cc1)c1cnc2ccc(N3CCCC3)cn12.

What is the InChIKey of 1,4-difluorobenzene;6-pyrrolidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylimidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is XAEHJXWTJWAQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS.C6H4F2/c28-20(24-29-17-6-3-15(4-7-17)27-14-21-13-23-27)18-11-22-19-8-5-16(12-26(18)19)25-9-1-2-10-25;7-5-1-2-6(8)4-3-5/h3-8,11-14H,1-2,9-10H2,(H,24,28);1-4H.

What are the key properties of 1,4-difluorobenzene;6-pyrrolidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylimidazo[1,2-a]pyridine-3-carboxamide?

1,4-difluorobenzene;6-pyrrolidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-difluorobenzene;6-pyrrolidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 144985670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).