ethyl 4-[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]-1,2,4-triazole-3-carboxylate

C27H23ClFN11O3 — CID 139487829

IUPACethyl 4-[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]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nncn1-c1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=1S/C27H23ClFN11O3/c1-2-43-27(42)25-35-32-14-40(25)21-7-16(15-3-4-15)9-38-10-17(33-24(21)38)11-39-12-20(34-36-39)26(41)30-8-19-23-22(29)18(28)5-6-37(23)13-31-19/h5-7,9-10,12-15H,2-4,8,11H2,1H3,(H,30,41)
InChIKeyNDOLKRIZGJGJOH-UHFFFAOYSA-N
MW604.01 g/mol
LogP2.98
Rot. Bonds9

About ethyl 4-[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]-1,2,4-triazole-3-carboxylate

ethyl 4-[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]-1,2,4-triazole-3-carboxylate (PubChem CID 139487829) has the molecular formula C27H23ClFN11O3 and a molecular weight of 604.01 g/mol. Its IUPAC name is ethyl 4-[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]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[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]-1,2,4-triazole-3-carboxylate
PubChem CID139487829
Molecular FormulaC27H23ClFN11O3
Molecular Weight604.01 g/mol
Exact Mass603.17
IUPAC Nameethyl 4-[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]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nncn1-c1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=1S/C27H23ClFN11O3/c1-2-43-27(42)25-35-32-14-40(25)21-7-16(15-3-4-15)9-38-10-17(33-24(21)38)11-39-12-20(34-36-39)26(41)30-8-19-23-22(29)18(28)5-6-37(23)13-31-19/h5-7,9-10,12-15H,2-4,8,11H2,1H3,(H,30,41)
InChIKeyNDOLKRIZGJGJOH-UHFFFAOYSA-N
XLogP2.98
TPSA151.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.01
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze ethyl 4-[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]-1,2,4-triazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[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]-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-[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]-1,2,4-triazole-3-carboxylate (CID 139487829) is ethyl 4-[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]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[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]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-[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]-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nncn1-c1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12.
What is the InChIKey of ethyl 4-[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]-1,2,4-triazole-3-carboxylate?
The InChIKey is NDOLKRIZGJGJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN11O3/c1-2-43-27(42)25-35-32-14-40(25)21-7-16(15-3-4-15)9-38-10-17(33-24(21)38)11-39-12-20(34-36-39)26(41)30-8-19-23-22(29)18(28)5-6-37(23)13-31-19/h5-7,9-10,12-15H,2-4,8,11H2,1H3,(H,30,41).
What are the key properties of ethyl 4-[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]-1,2,4-triazole-3-carboxylate?
ethyl 4-[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]-1,2,4-triazole-3-carboxylate has a molecular weight of 604.01 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[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]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 139487829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).