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]-2,2-dimethylpropanoate

C29H30ClFN8O3 — CID 139487520

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]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=1S/C29H30ClFN8O3/c1-4-42-28(41)29(2,3)10-18-9-19(17-5-6-17)12-38-13-20(34-26(18)38)14-39-15-23(35-36-39)27(40)32-11-22-25-24(31)21(30)7-8-37(25)16-33-22/h7-9,12-13,15-17H,4-6,10-11,14H2,1-3H3,(H,32,40)
InChIKeyYJFRTTPITFSUCE-UHFFFAOYSA-N
MW593.06 g/mol
LogP4.35
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]-2,2-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]-2,2-dimethylpropanoate (PubChem CID 139487520) has the molecular formula C29H30ClFN8O3 and a molecular weight of 593.06 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]-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]-2,2-dimethylpropanoate
PubChem CID139487520
Molecular FormulaC29H30ClFN8O3
Molecular Weight593.06 g/mol
Exact Mass592.21
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]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=1S/C29H30ClFN8O3/c1-4-42-28(41)29(2,3)10-18-9-19(17-5-6-17)12-38-13-20(34-26(18)38)14-39-15-23(35-36-39)27(40)32-11-22-25-24(31)21(30)7-8-37(25)16-33-22/h7-9,12-13,15-17H,4-6,10-11,14H2,1-3H3,(H,32,40)
InChIKeyYJFRTTPITFSUCE-UHFFFAOYSA-N
XLogP4.35
TPSA120.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.06
LogP ≤ 54.35
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]-2,2-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]-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]-2,2-dimethylpropanoate (CID 139487520) 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]-2,2-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]-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]-2,2-dimethylpropanoate is CCOC(=O)C(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]-2,2-dimethylpropanoate?
The InChIKey is YJFRTTPITFSUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN8O3/c1-4-42-28(41)29(2,3)10-18-9-19(17-5-6-17)12-38-13-20(34-26(18)38)14-39-15-23(35-36-39)27(40)32-11-22-25-24(31)21(30)7-8-37(25)16-33-22/h7-9,12-13,15-17H,4-6,10-11,14H2,1-3H3,(H,32,40).
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]-2,2-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]-2,2-dimethylpropanoate has a molecular weight of 593.06 g/mol, XLogP of 4.35, 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]-2,2-dimethylpropanoate is sourced from PubChem (CID 139487520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).