ethyl 3-[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]-2-methylpropanoate

C28H28ClFN8O3 — CID 139488291

IUPACethyl 3-[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]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=1S/C28H28ClFN8O3/c1-3-41-28(40)16(2)8-18-9-19(17-4-5-17)11-37-12-20(33-26(18)37)13-38-14-23(34-35-38)27(39)31-10-22-25-24(30)21(29)6-7-36(25)15-32-22/h6-7,9,11-12,14-17H,3-5,8,10,13H2,1-2H3,(H,31,39)
InChIKeyDWFQWYQWENUHKB-UHFFFAOYSA-N
MW579.04 g/mol
LogP3.96
Rot. Bonds10

About ethyl 3-[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]-2-methylpropanoate

ethyl 3-[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]-2-methylpropanoate (PubChem CID 139488291) has the molecular formula C28H28ClFN8O3 and a molecular weight of 579.04 g/mol. Its IUPAC name is ethyl 3-[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]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[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]-2-methylpropanoate
PubChem CID139488291
Molecular FormulaC28H28ClFN8O3
Molecular Weight579.04 g/mol
Exact Mass578.20
IUPAC Nameethyl 3-[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]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=1S/C28H28ClFN8O3/c1-3-41-28(40)16(2)8-18-9-19(17-4-5-17)11-37-12-20(33-26(18)37)13-38-14-23(34-35-38)27(39)31-10-22-25-24(30)21(29)6-7-36(25)15-32-22/h6-7,9,11-12,14-17H,3-5,8,10,13H2,1-2H3,(H,31,39)
InChIKeyDWFQWYQWENUHKB-UHFFFAOYSA-N
XLogP3.96
TPSA120.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.04
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[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]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[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]-2-methylpropanoate?
The IUPAC name of ethyl 3-[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]-2-methylpropanoate (CID 139488291) is ethyl 3-[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]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[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]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[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]-2-methylpropanoate is CCOC(=O)C(C)Cc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12.
What is the InChIKey of ethyl 3-[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]-2-methylpropanoate?
The InChIKey is DWFQWYQWENUHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN8O3/c1-3-41-28(40)16(2)8-18-9-19(17-4-5-17)11-37-12-20(33-26(18)37)13-38-14-23(34-35-38)27(39)31-10-22-25-24(30)21(29)6-7-36(25)15-32-22/h6-7,9,11-12,14-17H,3-5,8,10,13H2,1-2H3,(H,31,39).
What are the key properties of ethyl 3-[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]-2-methylpropanoate?
ethyl 3-[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]-2-methylpropanoate has a molecular weight of 579.04 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[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]-2-methylpropanoate is sourced from PubChem (CID 139488291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).