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]pyrazole-4-carboxylate

C27H22ClFN10O3 — CID 139505083

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]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)c1
InChIInChI=1S/C27H22ClFN10O3/c1-42-27(41)17-7-32-39(10-17)22-6-16(15-2-3-15)9-37-11-18(33-25(22)37)12-38-13-21(34-35-38)26(40)30-8-20-24-23(29)19(28)4-5-36(24)14-31-20/h4-7,9-11,13-15H,2-3,8,12H2,1H3,(H,30,40)
InChIKeyHFHVIVQFIYJSBM-UHFFFAOYSA-N
MW588.99 g/mol
LogP3.19
Rot. Bonds8

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]pyrazole-4-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]pyrazole-4-carboxylate (PubChem CID 139505083) has the molecular formula C27H22ClFN10O3 and a molecular weight of 588.99 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]pyrazole-4-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]pyrazole-4-carboxylate
PubChem CID139505083
Molecular FormulaC27H22ClFN10O3
Molecular Weight588.99 g/mol
Exact Mass588.15
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]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)c1
InChIInChI=1S/C27H22ClFN10O3/c1-42-27(41)17-7-32-39(10-17)22-6-16(15-2-3-15)9-37-11-18(33-25(22)37)12-38-13-21(34-35-38)26(40)30-8-20-24-23(29)19(28)4-5-36(24)14-31-20/h4-7,9-11,13-15H,2-3,8,12H2,1H3,(H,30,40)
InChIKeyHFHVIVQFIYJSBM-UHFFFAOYSA-N
XLogP3.19
TPSA138.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.99
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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]pyrazole-4-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]pyrazole-4-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]pyrazole-4-carboxylate (CID 139505083) 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]pyrazole-4-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]pyrazole-4-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]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)c1.
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]pyrazole-4-carboxylate?
The InChIKey is HFHVIVQFIYJSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN10O3/c1-42-27(41)17-7-32-39(10-17)22-6-16(15-2-3-15)9-37-11-18(33-25(22)37)12-38-13-21(34-35-38)26(40)30-8-20-24-23(29)19(28)4-5-36(24)14-31-20/h4-7,9-11,13-15H,2-3,8,12H2,1H3,(H,30,40).
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]pyrazole-4-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]pyrazole-4-carboxylate has a molecular weight of 588.99 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 12 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]pyrazole-4-carboxylate is sourced from PubChem (CID 139505083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).