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

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]-3-hydroxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)C(O)c1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=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)
InChIKeyNFXYWWHOOYWZPT-UHFFFAOYSA-N
MW609.06 g/mol
LogP3.84
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]-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 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]-3-hydroxy-2,2-dimethylpropanoate
PubChem CID139487636
Molecular FormulaC29H30ClFN8O4
Molecular Weight609.06 g/mol
Exact Mass608.21
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]-3-hydroxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)C(O)c1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=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)
InChIKeyNFXYWWHOOYWZPT-UHFFFAOYSA-N
XLogP3.84
TPSA140.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.06
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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]-3-hydroxy-2,2-dimethylpropanoate 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]-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).