methyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate

C22H17F3N6O3 — CID 71222806

IUPACmethyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate
SMILESCOC(=O)c1cnc(N)c2c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)nc(C)n12
InChIInChI=1S/C22H17F3N6O3/c1-11-29-17(18-19(26)28-10-15(31(11)18)21(33)34-2)12-3-5-13(6-4-12)20(32)30-16-9-14(7-8-27-16)22(23,24)25/h3-10H,1-2H3,(H2,26,28)(H,27,30,32)
InChIKeyBMHPQMDBDLHKTE-UHFFFAOYSA-N
MW470.41 g/mol
LogP3.74
Rot. Bonds4

About methyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate

methyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate (PubChem CID 71222806) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is methyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate
PubChem CID71222806
Molecular FormulaC22H17F3N6O3
Molecular Weight470.41 g/mol
Exact Mass470.13
IUPAC Namemethyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate
SMILESCOC(=O)c1cnc(N)c2c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)nc(C)n12
InChIInChI=1S/C22H17F3N6O3/c1-11-29-17(18-19(26)28-10-15(31(11)18)21(33)34-2)12-3-5-13(6-4-12)20(32)30-16-9-14(7-8-27-16)22(23,24)25/h3-10H,1-2H3,(H2,26,28)(H,27,30,32)
InChIKeyBMHPQMDBDLHKTE-UHFFFAOYSA-N
XLogP3.74
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of methyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate (CID 71222806) is methyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for methyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for methyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate is COC(=O)c1cnc(N)c2c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)nc(C)n12.
What is the InChIKey of methyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is BMHPQMDBDLHKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3/c1-11-29-17(18-19(26)28-10-15(31(11)18)21(33)34-2)12-3-5-13(6-4-12)20(32)30-16-9-14(7-8-27-16)22(23,24)25/h3-10H,1-2H3,(H2,26,28)(H,27,30,32).
What are the key properties of methyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate?
methyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 470.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-amino-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 71222806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).