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]-3-hydroxy-2,2-dimethylpropanoate

C₂₉H₃₀ClFN₈O₄ — CID 139487636

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]-3-hydroxy-2,2-dimethylpropanoate

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]-3-hydroxy-2,2-dimethylpropanoate (PubChem CID 139487636) has the molecular formula C₂₉H₃₀ClFN₈O₄ and a molecular weight of 609.06 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]-3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 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]-3-hydroxy-2,2-dimethylpropanoate
• PubChem CID: 139487636
• Molecular Formula: C₂₉H₃₀ClFN₈O₄
• Molecular Weight: 609.06 g/mol
• Exact Mass: 608.21
• IUPAC Name: 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]-3-hydroxy-2,2-dimethylpropanoate
• SMILES: CCOC(=O)C(C)(C)C(O)c1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
• InChI: InChI=1S/C29H30ClFN8O4/c1-4-43-28(42)29(2,3)25(40)19-9-17(16-5-6-16)11-38-12-18(34-26(19)38)13-39-14-22(35-36-39)27(41)32-10-21-24-23(31)20(30)7-8-37(24)15-33-21/h7-9,11-12,14-16,25,40H,4-6,10,13H2,1-3H3,(H,32,41)
• InChIKey: NFXYWWHOOYWZPT-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 140.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.06
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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]-3-hydroxy-2,2-dimethylpropanoate?

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]-3-hydroxy-2,2-dimethylpropanoate (CID 139487636) 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]-3-hydroxy-2,2-dimethylpropanoate.

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]-3-hydroxy-2,2-dimethylpropanoate?

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]-3-hydroxy-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)C(O)c1cc(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]-3-hydroxy-2,2-dimethylpropanoate?

The InChIKey is NFXYWWHOOYWZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN8O4/c1-4-43-28(42)29(2,3)25(40)19-9-17(16-5-6-16)11-38-12-18(34-26(19)38)13-39-14-22(35-36-39)27(41)32-10-21-24-23(31)20(30)7-8-37(24)15-33-21/h7-9,11-12,14-16,25,40H,4-6,10,13H2,1-3H3,(H,32,41).

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]-3-hydroxy-2,2-dimethylpropanoate?

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]-3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 609.06 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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]-3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 139487636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139487636 — identifiers, structure, computed properties (public domain)

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