tert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate

C28H33FN6O4 — CID 137366147

IUPACtert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate
SMILESCc1c(CCOc2cc(F)ccc2-c2ccc3ncc(CCNC(=O)OC(C)(C)C)n3c2)c(C(N)=O)nn1C
InChIInChI=1S/C28H33FN6O4/c1-17-21(25(26(30)36)33-34(17)5)11-13-38-23-14-19(29)7-8-22(23)18-6-9-24-32-15-20(35(24)16-18)10-12-31-27(37)39-28(2,3)4/h6-9,14-16H,10-13H2,1-5H3,(H2,30,36)(H,31,37)
InChIKeyQOYMMHRSUVLJHS-UHFFFAOYSA-N
MW536.61 g/mol
LogP3.97
Rot. Bonds9

About tert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate

tert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate (PubChem CID 137366147) has the molecular formula C28H33FN6O4 and a molecular weight of 536.61 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate
PubChem CID137366147
Molecular FormulaC28H33FN6O4
Molecular Weight536.61 g/mol
Exact Mass536.25
IUPAC Nametert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate
SMILESCc1c(CCOc2cc(F)ccc2-c2ccc3ncc(CCNC(=O)OC(C)(C)C)n3c2)c(C(N)=O)nn1C
InChIInChI=1S/C28H33FN6O4/c1-17-21(25(26(30)36)33-34(17)5)11-13-38-23-14-19(29)7-8-22(23)18-6-9-24-32-15-20(35(24)16-18)10-12-31-27(37)39-28(2,3)4/h6-9,14-16H,10-13H2,1-5H3,(H2,30,36)(H,31,37)
InChIKeyQOYMMHRSUVLJHS-UHFFFAOYSA-N
XLogP3.97
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate (CID 137366147) is tert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate is Cc1c(CCOc2cc(F)ccc2-c2ccc3ncc(CCNC(=O)OC(C)(C)C)n3c2)c(C(N)=O)nn1C.
What is the InChIKey of tert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate?
The InChIKey is QOYMMHRSUVLJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O4/c1-17-21(25(26(30)36)33-34(17)5)11-13-38-23-14-19(29)7-8-22(23)18-6-9-24-32-15-20(35(24)16-18)10-12-31-27(37)39-28(2,3)4/h6-9,14-16H,10-13H2,1-5H3,(H2,30,36)(H,31,37).
What are the key properties of tert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate?
tert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate has a molecular weight of 536.61 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-[2-[2-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate is sourced from PubChem (CID 137366147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).