4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H25F3N6O3 — CID 139474792

IUPAC4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2cncc(COC)n12
InChIInChI=1S/C28H25F3N6O3/c1-3-24(38)36-12-4-5-21(36)26-35-25(22-15-32-14-20(16-40-2)37(22)26)17-6-8-18(9-7-17)27(39)34-23-13-19(10-11-33-23)28(29,30)31/h3,6-11,13-15,21H,1,4-5,12,16H2,2H3,(H,33,34,39)/t21-/m0/s1
InChIKeyWMDRZMUBDHPJIQ-NRFANRHFSA-N
MW550.54 g/mol
LogP5.06
Rot. Bonds7

About 4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 139474792) has the molecular formula C28H25F3N6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is 4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID139474792
Molecular FormulaC28H25F3N6O3
Molecular Weight550.54 g/mol
Exact Mass550.19
IUPAC Name4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2cncc(COC)n12
InChIInChI=1S/C28H25F3N6O3/c1-3-24(38)36-12-4-5-21(36)26-35-25(22-15-32-14-20(16-40-2)37(22)26)17-6-8-18(9-7-17)27(39)34-23-13-19(10-11-33-23)28(29,30)31/h3,6-11,13-15,21H,1,4-5,12,16H2,2H3,(H,33,34,39)/t21-/m0/s1
InChIKeyWMDRZMUBDHPJIQ-NRFANRHFSA-N
XLogP5.06
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 139474792) is 4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2cncc(COC)n12.
What is the InChIKey of 4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is WMDRZMUBDHPJIQ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H25F3N6O3/c1-3-24(38)36-12-4-5-21(36)26-35-25(22-15-32-14-20(16-40-2)37(22)26)17-6-8-18(9-7-17)27(39)34-23-13-19(10-11-33-23)28(29,30)31/h3,6-11,13-15,21H,1,4-5,12,16H2,2H3,(H,33,34,39)/t21-/m0/s1.
What are the key properties of 4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 550.54 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(methoxymethyl)-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 139474792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).