methyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate

C31H25ClFN7O3 — CID 139487835

IUPACmethyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)cc3cc(C4CC4)ccc32)cc1
InChIInChI=1S/C31H25ClFN7O3/c1-43-31(42)19-4-7-22(8-5-19)40-23(13-21-12-20(18-2-3-18)6-9-27(21)40)15-39-16-26(36-37-39)30(41)34-14-25-29-28(33)24(32)10-11-38(29)17-35-25/h4-13,16-18H,2-3,14-15H2,1H3,(H,34,41)
InChIKeyVPHHTERWGSFUGV-UHFFFAOYSA-N
MW598.04 g/mol
LogP5.30
Rot. Bonds8

About methyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate

methyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate (PubChem CID 139487835) has the molecular formula C31H25ClFN7O3 and a molecular weight of 598.04 g/mol. Its IUPAC name is methyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate
PubChem CID139487835
Molecular FormulaC31H25ClFN7O3
Molecular Weight598.04 g/mol
Exact Mass597.17
IUPAC Namemethyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)cc3cc(C4CC4)ccc32)cc1
InChIInChI=1S/C31H25ClFN7O3/c1-43-31(42)19-4-7-22(8-5-19)40-23(13-21-12-20(18-2-3-18)6-9-27(21)40)15-39-16-26(36-37-39)30(41)34-14-25-29-28(33)24(32)10-11-38(29)17-35-25/h4-13,16-18H,2-3,14-15H2,1H3,(H,34,41)
InChIKeyVPHHTERWGSFUGV-UHFFFAOYSA-N
XLogP5.30
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.04
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate?
The IUPAC name of methyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate (CID 139487835) is methyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate is COC(=O)c1ccc(-n2c(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)cc3cc(C4CC4)ccc32)cc1.
What is the InChIKey of methyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate?
The InChIKey is VPHHTERWGSFUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClFN7O3/c1-43-31(42)19-4-7-22(8-5-19)40-23(13-21-12-20(18-2-3-18)6-9-27(21)40)15-39-16-26(36-37-39)30(41)34-14-25-29-28(33)24(32)10-11-38(29)17-35-25/h4-13,16-18H,2-3,14-15H2,1H3,(H,34,41).
What are the key properties of methyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate?
methyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate has a molecular weight of 598.04 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate is sourced from PubChem (CID 139487835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).