1-[[8-[2-(tert-butylsulfinylamino)ethoxymethyl]-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide

C₂₉H₃₃ClFN₉O₃S — CID 139487508

About 1-[[8-[2-(tert-butylsulfinylamino)ethoxymethyl]-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide

1-[[8-[2-(tert-butylsulfinylamino)ethoxymethyl]-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide (PubChem CID 139487508) has the molecular formula C₂₉H₃₃ClFN₉O₃S and a molecular weight of 642.16 g/mol. Its IUPAC name is 1-[[8-[2-(tert-butylsulfinylamino)ethoxymethyl]-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[8-[2-(tert-butylsulfinylamino)ethoxymethyl]-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide
• PubChem CID: 139487508
• Molecular Formula: C₂₉H₃₃ClFN₉O₃S
• Molecular Weight: 642.16 g/mol
• Exact Mass: 641.21
• IUPAC Name: 1-[[8-[2-(tert-butylsulfinylamino)ethoxymethyl]-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide
• SMILES: CC(C)(C)S(=O)NCCOCc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
• InChI: InChI=1S/C29H33ClFN9O3S/c1-29(2,3)44(42)34-7-9-43-16-20-10-19(18-4-5-18)12-39-13-21(35-27(20)39)14-40-15-24(36-37-40)28(41)32-11-23-26-25(31)22(30)6-8-38(26)17-33-23/h6,8,10,12-13,15,17-18,34H,4-5,7,9,11,14,16H2,1-3H3,(H,32,41)
• InChIKey: SXRQXUSSOAAYEG-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 132.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.16
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[8-[2-(tert-butylsulfinylamino)ethoxymethyl]-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-[[8-[2-(tert-butylsulfinylamino)ethoxymethyl]-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide (CID 139487508) is 1-[[8-[2-(tert-butylsulfinylamino)ethoxymethyl]-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[[8-[2-(tert-butylsulfinylamino)ethoxymethyl]-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[[8-[2-(tert-butylsulfinylamino)ethoxymethyl]-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide is CC(C)(C)S(=O)NCCOCc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12.

What is the InChIKey of 1-[[8-[2-(tert-butylsulfinylamino)ethoxymethyl]-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide?

The InChIKey is SXRQXUSSOAAYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN9O3S/c1-29(2,3)44(42)34-7-9-43-16-20-10-19(18-4-5-18)12-39-13-21(35-27(20)39)14-40-15-24(36-37-40)28(41)32-11-23-26-25(31)22(30)6-8-38(26)17-33-23/h6,8,10,12-13,15,17-18,34H,4-5,7,9,11,14,16H2,1-3H3,(H,32,41).

What are the key properties of 1-[[8-[2-(tert-butylsulfinylamino)ethoxymethyl]-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide?

1-[[8-[2-(tert-butylsulfinylamino)ethoxymethyl]-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide has a molecular weight of 642.16 g/mol, XLogP of 3.79, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-[2-(tert-butylsulfinylamino)ethoxymethyl]-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 139487508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139487508 — identifiers, structure, computed properties (public domain)

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