ethyl 1-[[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]methyl]pyrazole-3-carboxylate

C29H26ClFN10O3 — CID 139487695

IUPACethyl 1-[[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]methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(Cc2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)n1
InChIInChI=1S/C29H26ClFN10O3/c1-2-44-29(43)22-6-8-40(36-22)12-19-9-18(17-3-4-17)11-39-13-20(34-27(19)39)14-41-15-24(35-37-41)28(42)32-10-23-26-25(31)21(30)5-7-38(26)16-33-23/h5-9,11,13,15-17H,2-4,10,12,14H2,1H3,(H,32,42)
InChIKeyPDKWEHDNXUZCQG-UHFFFAOYSA-N
MW617.05 g/mol
LogP3.64
Rot. Bonds10

About ethyl 1-[[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]methyl]pyrazole-3-carboxylate

ethyl 1-[[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]methyl]pyrazole-3-carboxylate (PubChem CID 139487695) has the molecular formula C29H26ClFN10O3 and a molecular weight of 617.05 g/mol. Its IUPAC name is ethyl 1-[[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]methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[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]methyl]pyrazole-3-carboxylate
PubChem CID139487695
Molecular FormulaC29H26ClFN10O3
Molecular Weight617.05 g/mol
Exact Mass616.19
IUPAC Nameethyl 1-[[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]methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(Cc2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)n1
InChIInChI=1S/C29H26ClFN10O3/c1-2-44-29(43)22-6-8-40(36-22)12-19-9-18(17-3-4-17)11-39-13-20(34-27(19)39)14-41-15-24(35-37-41)28(42)32-10-23-26-25(31)21(30)5-7-38(26)16-33-23/h5-9,11,13,15-17H,2-4,10,12,14H2,1H3,(H,32,42)
InChIKeyPDKWEHDNXUZCQG-UHFFFAOYSA-N
XLogP3.64
TPSA138.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.05
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 1-[[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]methyl]pyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[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]methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[[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]methyl]pyrazole-3-carboxylate (CID 139487695) is ethyl 1-[[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]methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[[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]methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[[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]methyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(Cc2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)n1.
What is the InChIKey of ethyl 1-[[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]methyl]pyrazole-3-carboxylate?
The InChIKey is PDKWEHDNXUZCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN10O3/c1-2-44-29(43)22-6-8-40(36-22)12-19-9-18(17-3-4-17)11-39-13-20(34-27(19)39)14-41-15-24(35-37-41)28(42)32-10-23-26-25(31)21(30)5-7-38(26)16-33-23/h5-9,11,13,15-17H,2-4,10,12,14H2,1H3,(H,32,42).
What are the key properties of ethyl 1-[[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]methyl]pyrazole-3-carboxylate?
ethyl 1-[[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]methyl]pyrazole-3-carboxylate has a molecular weight of 617.05 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[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]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 139487695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).