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

IUPAC1-[[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
SMILESCC(C)(C)S(=O)NCCOCc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=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)
InChIKeySXRQXUSSOAAYEG-UHFFFAOYSA-N
MW642.16 g/mol
LogP3.79
Rot. Bonds12

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 Name1-[[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 CID139487508
Molecular FormulaC29H33ClFN9O3S
Molecular Weight642.16 g/mol
Exact Mass641.21
IUPAC Name1-[[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
SMILESCC(C)(C)S(=O)NCCOCc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=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)
InChIKeySXRQXUSSOAAYEG-UHFFFAOYSA-N
XLogP3.79
TPSA132.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.16
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).