ethyl 4-[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]morpholine-2-carboxylate

C29H29ClFN9O4 — CID 139487777

IUPACethyl 4-[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]morpholine-2-carboxylate
SMILESCCOC(=O)C1CN(c2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)CCO1
InChIInChI=1S/C29H29ClFN9O4/c1-2-43-29(42)24-15-37(7-8-44-24)23-9-18(17-3-4-17)11-39-12-19(34-27(23)39)13-40-14-22(35-36-40)28(41)32-10-21-26-25(31)20(30)5-6-38(26)16-33-21/h5-6,9,11-12,14,16-17,24H,2-4,7-8,10,13,15H2,1H3,(H,32,41)
InChIKeyDEVJROQFYQYNDL-UHFFFAOYSA-N
MW622.06 g/mol
LogP2.99
Rot. Bonds9

About ethyl 4-[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]morpholine-2-carboxylate

ethyl 4-[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]morpholine-2-carboxylate (PubChem CID 139487777) has the molecular formula C29H29ClFN9O4 and a molecular weight of 622.06 g/mol. Its IUPAC name is ethyl 4-[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]morpholine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[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]morpholine-2-carboxylate
PubChem CID139487777
Molecular FormulaC29H29ClFN9O4
Molecular Weight622.06 g/mol
Exact Mass621.20
IUPAC Nameethyl 4-[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]morpholine-2-carboxylate
SMILESCCOC(=O)C1CN(c2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)CCO1
InChIInChI=1S/C29H29ClFN9O4/c1-2-43-29(42)24-15-37(7-8-44-24)23-9-18(17-3-4-17)11-39-12-19(34-27(23)39)13-40-14-22(35-36-40)28(41)32-10-21-26-25(31)20(30)5-6-38(26)16-33-21/h5-6,9,11-12,14,16-17,24H,2-4,7-8,10,13,15H2,1H3,(H,32,41)
InChIKeyDEVJROQFYQYNDL-UHFFFAOYSA-N
XLogP2.99
TPSA133.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.06
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 4-[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]morpholine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[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]morpholine-2-carboxylate?
The IUPAC name of ethyl 4-[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]morpholine-2-carboxylate (CID 139487777) is ethyl 4-[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]morpholine-2-carboxylate.
What is the SMILES notation for ethyl 4-[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]morpholine-2-carboxylate?
The canonical SMILES for ethyl 4-[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]morpholine-2-carboxylate is CCOC(=O)C1CN(c2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)CCO1.
What is the InChIKey of ethyl 4-[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]morpholine-2-carboxylate?
The InChIKey is DEVJROQFYQYNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN9O4/c1-2-43-29(42)24-15-37(7-8-44-24)23-9-18(17-3-4-17)11-39-12-19(34-27(23)39)13-40-14-22(35-36-40)28(41)32-10-21-26-25(31)20(30)5-6-38(26)16-33-21/h5-6,9,11-12,14,16-17,24H,2-4,7-8,10,13,15H2,1H3,(H,32,41).
What are the key properties of ethyl 4-[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]morpholine-2-carboxylate?
ethyl 4-[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]morpholine-2-carboxylate has a molecular weight of 622.06 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[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]morpholine-2-carboxylate is sourced from PubChem (CID 139487777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).