methyl 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]cyclopentane-1-carboxylate

C30H30ClFN8O3 — CID 139487653

IUPACmethyl 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]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(Cc2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)CCCC1
InChIInChI=1S/C30H30ClFN8O3/c1-43-29(42)30(7-2-3-8-30)11-19-10-20(18-4-5-18)13-39-14-21(35-27(19)39)15-40-16-24(36-37-40)28(41)33-12-23-26-25(32)22(31)6-9-38(26)17-34-23/h6,9-10,13-14,16-18H,2-5,7-8,11-12,15H2,1H3,(H,33,41)
InChIKeyPHNONPBNKWJKRH-UHFFFAOYSA-N
MW605.07 g/mol
LogP4.50
Rot. Bonds9

About methyl 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]cyclopentane-1-carboxylate

methyl 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]cyclopentane-1-carboxylate (PubChem CID 139487653) has the molecular formula C30H30ClFN8O3 and a molecular weight of 605.07 g/mol. Its IUPAC name is methyl 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]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 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]cyclopentane-1-carboxylate
PubChem CID139487653
Molecular FormulaC30H30ClFN8O3
Molecular Weight605.07 g/mol
Exact Mass604.21
IUPAC Namemethyl 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]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(Cc2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)CCCC1
InChIInChI=1S/C30H30ClFN8O3/c1-43-29(42)30(7-2-3-8-30)11-19-10-20(18-4-5-18)13-39-14-21(35-27(19)39)15-40-16-24(36-37-40)28(41)33-12-23-26-25(32)22(31)6-9-38(26)17-34-23/h6,9-10,13-14,16-18H,2-5,7-8,11-12,15H2,1H3,(H,33,41)
InChIKeyPHNONPBNKWJKRH-UHFFFAOYSA-N
XLogP4.50
TPSA120.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.07
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 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]cyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]cyclopentane-1-carboxylate?
The IUPAC name of methyl 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]cyclopentane-1-carboxylate (CID 139487653) is methyl 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]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 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]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 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]cyclopentane-1-carboxylate is COC(=O)C1(Cc2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)CCCC1.
What is the InChIKey of methyl 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]cyclopentane-1-carboxylate?
The InChIKey is PHNONPBNKWJKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN8O3/c1-43-29(42)30(7-2-3-8-30)11-19-10-20(18-4-5-18)13-39-14-21(35-27(19)39)15-40-16-24(36-37-40)28(41)33-12-23-26-25(32)22(31)6-9-38(26)17-34-23/h6,9-10,13-14,16-18H,2-5,7-8,11-12,15H2,1H3,(H,33,41).
What are the key properties of methyl 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]cyclopentane-1-carboxylate?
methyl 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]cyclopentane-1-carboxylate has a molecular weight of 605.07 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]cyclopentane-1-carboxylate is sourced from PubChem (CID 139487653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).