methyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate

C28H30F3N5O3 — CID 167186806

IUPACmethyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate
SMILESCOC(=O)N(C)Cc1cc(C(F)(F)F)c2cn(-c3cccc([C@H](C4=NN=CCC4C)C4CCC4)c3)c(=O)n2c1
InChIInChI=1S/C28H30F3N5O3/c1-17-10-11-32-33-25(17)24(19-6-4-7-19)20-8-5-9-21(13-20)35-16-23-22(28(29,30)31)12-18(15-36(23)26(35)37)14-34(2)27(38)39-3/h5,8-9,11-13,15-17,19,24H,4,6-7,10,14H2,1-3H3/t17?,24-/m1/s1
InChIKeyVYTREZLXYLMGJT-FZYLFJGDSA-N
MW541.57 g/mol
LogP5.66
Rot. Bonds6

About methyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate

methyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate (PubChem CID 167186806) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is methyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate
PubChem CID167186806
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC Namemethyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate
SMILESCOC(=O)N(C)Cc1cc(C(F)(F)F)c2cn(-c3cccc([C@H](C4=NN=CCC4C)C4CCC4)c3)c(=O)n2c1
InChIInChI=1S/C28H30F3N5O3/c1-17-10-11-32-33-25(17)24(19-6-4-7-19)20-8-5-9-21(13-20)35-16-23-22(28(29,30)31)12-18(15-36(23)26(35)37)14-34(2)27(38)39-3/h5,8-9,11-13,15-17,19,24H,4,6-7,10,14H2,1-3H3/t17?,24-/m1/s1
InChIKeyVYTREZLXYLMGJT-FZYLFJGDSA-N
XLogP5.66
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate?
The IUPAC name of methyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate (CID 167186806) is methyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate is COC(=O)N(C)Cc1cc(C(F)(F)F)c2cn(-c3cccc([C@H](C4=NN=CCC4C)C4CCC4)c3)c(=O)n2c1.
What is the InChIKey of methyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate?
The InChIKey is VYTREZLXYLMGJT-FZYLFJGDSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-17-10-11-32-33-25(17)24(19-6-4-7-19)20-8-5-9-21(13-20)35-16-23-22(28(29,30)31)12-18(15-36(23)26(35)37)14-34(2)27(38)39-3/h5,8-9,11-13,15-17,19,24H,4,6-7,10,14H2,1-3H3/t17?,24-/m1/s1.
What are the key properties of methyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate?
methyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate has a molecular weight of 541.57 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-[3-[(R)-cyclobutyl-(4-methyl-4,5-dihydropyridazin-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 167186806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).