tert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride

C86H91Cl4F3N24O13 — CID 161038648

IUPACtert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12.CC(C)(C)OC(=O)C(C)(C)Oc1cc(C2CC2)cn2cc(Cn3cc(C(=O)O)nn3)nc12.CC(C)(Oc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12)C(=O)O.Cl.NCc1ncn2ccc(Cl)c(F)c12
InChIInChI=1S/C30H32ClFN8O4.C26H24ClFN8O4.C22H27N5O5.C8H7ClFN3.ClH/c1-29(2,3)44-28(42)30(4,5)43-23-10-18(17-6-7-17)12-39-13-19(35-26(23)39)14-40-15-22(36-37-40)27(41)33-11-21-25-24(32)20(31)8-9-38(25)16-34-21;1-26(2,25(38)39)40-20-7-15(14-3-4-14)9-35-10-16(31-23(20)35)11-36-12-19(32-33-36)24(37)29-8-18-22-21(28)17(27)5-6-34(22)13-30-18;1-21(2,3)32-20(30)22(4,5)31-17-8-14(13-6-7-13)9-26-10-15(23-18(17)26)11-27-12-16(19(28)29)24-25-27;9-5-1-2-13-4-12-6(3-11)8(13)7(5)10;/h8-10,12-13,15-17H,6-7,11,14H2,1-5H3,(H,33,41);5-7,9-10,12-14H,3-4,8,11H2,1-2H3,(H,29,37)(H,38,39);8-10,12-13H,6-7,11H2,1-5H3,(H,28,29);1-2,4H,3,11H2;1H
InChIKeyXBMIZCHIQVOLES-UHFFFAOYSA-N
MW1867.63 g/mol
LogP13.24
Rot. Bonds26

About tert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride

tert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride (PubChem CID 161038648) has the molecular formula C86H91Cl4F3N24O13 and a molecular weight of 1867.63 g/mol. Its IUPAC name is tert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride
PubChem CID161038648
Molecular FormulaC86H91Cl4F3N24O13
Molecular Weight1867.63 g/mol
Exact Mass1864.59
IUPAC Nametert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12.CC(C)(C)OC(=O)C(C)(C)Oc1cc(C2CC2)cn2cc(Cn3cc(C(=O)O)nn3)nc12.CC(C)(Oc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12)C(=O)O.Cl.NCc1ncn2ccc(Cl)c(F)c12
InChIInChI=1S/C30H32ClFN8O4.C26H24ClFN8O4.C22H27N5O5.C8H7ClFN3.ClH/c1-29(2,3)44-28(42)30(4,5)43-23-10-18(17-6-7-17)12-39-13-19(35-26(23)39)14-40-15-22(36-37-40)27(41)33-11-21-25-24(32)20(31)8-9-38(25)16-34-21;1-26(2,25(38)39)40-20-7-15(14-3-4-14)9-35-10-16(31-23(20)35)11-36-12-19(32-33-36)24(37)29-8-18-22-21(28)17(27)5-6-34(22)13-30-18;1-21(2,3)32-20(30)22(4,5)31-17-8-14(13-6-7-13)9-26-10-15(23-18(17)26)11-27-12-16(19(28)29)24-25-27;9-5-1-2-13-4-12-6(3-11)8(13)7(5)10;/h8-10,12-13,15-17H,6-7,11,14H2,1-5H3,(H,33,41);5-7,9-10,12-14H,3-4,8,11H2,1-2H3,(H,29,37)(H,38,39);8-10,12-13H,6-7,11H2,1-5H3,(H,28,29);1-2,4H,3,11H2;1H
InChIKeyXBMIZCHIQVOLES-UHFFFAOYSA-N
XLogP13.24
TPSA435.04 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds26
Heavy Atoms130
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001867.63
LogP ≤ 513.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Analyze tert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride?
The IUPAC name of tert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride (CID 161038648) is tert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for tert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for tert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)C(C)(C)Oc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12.CC(C)(C)OC(=O)C(C)(C)Oc1cc(C2CC2)cn2cc(Cn3cc(C(=O)O)nn3)nc12.CC(C)(Oc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12)C(=O)O.Cl.NCc1ncn2ccc(Cl)c(F)c12.
What is the InChIKey of tert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride?
The InChIKey is XBMIZCHIQVOLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN8O4.C26H24ClFN8O4.C22H27N5O5.C8H7ClFN3.ClH/c1-29(2,3)44-28(42)30(4,5)43-23-10-18(17-6-7-17)12-39-13-19(35-26(23)39)14-40-15-22(36-37-40)27(41)33-11-21-25-24(32)20(31)8-9-38(25)16-34-21;1-26(2,25(38)39)40-20-7-15(14-3-4-14)9-35-10-16(31-23(20)35)11-36-12-19(32-33-36)24(37)29-8-18-22-21(28)17(27)5-6-34(22)13-30-18;1-21(2,3)32-20(30)22(4,5)31-17-8-14(13-6-7-13)9-26-10-15(23-18(17)26)11-27-12-16(19(28)29)24-25-27;9-5-1-2-13-4-12-6(3-11)8(13)7(5)10;/h8-10,12-13,15-17H,6-7,11,14H2,1-5H3,(H,33,41);5-7,9-10,12-14H,3-4,8,11H2,1-2H3,(H,29,37)(H,38,39);8-10,12-13H,6-7,11H2,1-5H3,(H,28,29);1-2,4H,3,11H2;1H.
What are the key properties of tert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride?
tert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride has a molecular weight of 1867.63 g/mol, XLogP of 13.24, 26 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[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]oxy-2-methylpropanoate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;2-[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]oxy-2-methylpropanoic acid;1-[[6-cyclopropyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 161038648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).