ethyl 1-[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]imidazole-4-carboxylate

C28H24ClFN10O3 — CID 139490546

IUPACethyl 1-[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]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)cn1
InChIInChI=1S/C28H24ClFN10O3/c1-2-43-28(42)22-12-39(15-33-22)23-7-17(16-3-4-16)9-38-10-18(34-26(23)38)11-40-13-21(35-36-40)27(41)31-8-20-25-24(30)19(29)5-6-37(25)14-32-20/h5-7,9-10,12-16H,2-4,8,11H2,1H3,(H,31,41)
InChIKeyBPZMNYRGWYOJML-UHFFFAOYSA-N
MW603.02 g/mol
LogP3.58
Rot. Bonds9

About ethyl 1-[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]imidazole-4-carboxylate

ethyl 1-[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]imidazole-4-carboxylate (PubChem CID 139490546) has the molecular formula C28H24ClFN10O3 and a molecular weight of 603.02 g/mol. Its IUPAC name is ethyl 1-[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]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[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]imidazole-4-carboxylate
PubChem CID139490546
Molecular FormulaC28H24ClFN10O3
Molecular Weight603.02 g/mol
Exact Mass602.17
IUPAC Nameethyl 1-[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]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)cn1
InChIInChI=1S/C28H24ClFN10O3/c1-2-43-28(42)22-12-39(15-33-22)23-7-17(16-3-4-16)9-38-10-18(34-26(23)38)11-40-13-21(35-36-40)27(41)31-8-20-25-24(30)19(29)5-6-37(25)14-32-20/h5-7,9-10,12-16H,2-4,8,11H2,1H3,(H,31,41)
InChIKeyBPZMNYRGWYOJML-UHFFFAOYSA-N
XLogP3.58
TPSA138.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.02
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 1-[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]imidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[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]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[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]imidazole-4-carboxylate (CID 139490546) is ethyl 1-[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]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[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]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[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]imidazole-4-carboxylate is CCOC(=O)c1cn(-c2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)cn1.
What is the InChIKey of ethyl 1-[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]imidazole-4-carboxylate?
The InChIKey is BPZMNYRGWYOJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN10O3/c1-2-43-28(42)22-12-39(15-33-22)23-7-17(16-3-4-16)9-38-10-18(34-26(23)38)11-40-13-21(35-36-40)27(41)31-8-20-25-24(30)19(29)5-6-37(25)14-32-20/h5-7,9-10,12-16H,2-4,8,11H2,1H3,(H,31,41).
What are the key properties of ethyl 1-[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]imidazole-4-carboxylate?
ethyl 1-[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]imidazole-4-carboxylate has a molecular weight of 603.02 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[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]imidazole-4-carboxylate is sourced from PubChem (CID 139490546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).