tert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate

C30H32ClFN8O4 — CID 139487720

IUPACtert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=1S/C30H32ClFN8O4/c1-29(2,3)44-28(42)30(4,5)43-23-10-18(17-6-7-17)12-39-13-19(35-26(23)39)14-40-15-22(36-37-40)27(41)33-11-21-25-24(32)20(31)8-9-38(25)16-34-21/h8-10,12-13,15-17H,6-7,11,14H2,1-5H3,(H,33,41)
InChIKeyHLLNIRQLURLEEM-UHFFFAOYSA-N
MW623.09 g/mol
LogP4.72
Rot. Bonds9

About tert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate

tert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate (PubChem CID 139487720) has the molecular formula C30H32ClFN8O4 and a molecular weight of 623.09 g/mol. Its IUPAC name is tert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate
PubChem CID139487720
Molecular FormulaC30H32ClFN8O4
Molecular Weight623.09 g/mol
Exact Mass622.22
IUPAC Nametert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=1S/C30H32ClFN8O4/c1-29(2,3)44-28(42)30(4,5)43-23-10-18(17-6-7-17)12-39-13-19(35-26(23)39)14-40-15-22(36-37-40)27(41)33-11-21-25-24(32)20(31)8-9-38(25)16-34-21/h8-10,12-13,15-17H,6-7,11,14H2,1-5H3,(H,33,41)
InChIKeyHLLNIRQLURLEEM-UHFFFAOYSA-N
XLogP4.72
TPSA129.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.09
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate (CID 139487720) is tert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Oc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12.
What is the InChIKey of tert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate?
The InChIKey is HLLNIRQLURLEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN8O4/c1-29(2,3)44-28(42)30(4,5)43-23-10-18(17-6-7-17)12-39-13-19(35-26(23)39)14-40-15-22(36-37-40)27(41)33-11-21-25-24(32)20(31)8-9-38(25)16-34-21/h8-10,12-13,15-17H,6-7,11,14H2,1-5H3,(H,33,41).
What are the key properties of tert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate?
tert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate has a molecular weight of 623.09 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate is sourced from PubChem (CID 139487720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).