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

C28H25F3N6O3 — CID 135338094

IUPAC4-[5-ethoxy-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(OCC)n12
InChIInChI=1S/C28H25F3N6O3/c1-3-23(38)36-13-5-6-20(36)26-35-25(21-15-32-16-24(37(21)26)40-4-2)17-7-9-18(10-8-17)27(39)34-22-14-19(11-12-33-22)28(29,30)31/h3,7-12,14-16,20H,1,4-6,13H2,2H3,(H,33,34,39)/t20-/m0/s1
InChIKeyKPSNWCXNMQZGPK-FQEVSTJZSA-N
MW550.54 g/mol
LogP5.31
Rot. Bonds7

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

4-[5-ethoxy-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 135338094) has the molecular formula C28H25F3N6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is 4-[5-ethoxy-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-ethoxy-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID135338094
Molecular FormulaC28H25F3N6O3
Molecular Weight550.54 g/mol
Exact Mass550.19
IUPAC Name4-[5-ethoxy-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(OCC)n12
InChIInChI=1S/C28H25F3N6O3/c1-3-23(38)36-13-5-6-20(36)26-35-25(21-15-32-16-24(37(21)26)40-4-2)17-7-9-18(10-8-17)27(39)34-22-14-19(11-12-33-22)28(29,30)31/h3,7-12,14-16,20H,1,4-6,13H2,2H3,(H,33,34,39)/t20-/m0/s1
InChIKeyKPSNWCXNMQZGPK-FQEVSTJZSA-N
XLogP5.31
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 ≤ 55.31
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-ethoxy-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-ethoxy-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 135338094) is 4-[5-ethoxy-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-ethoxy-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-ethoxy-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(OCC)n12.
What is the InChIKey of 4-[5-ethoxy-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is KPSNWCXNMQZGPK-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H25F3N6O3/c1-3-23(38)36-13-5-6-20(36)26-35-25(21-15-32-16-24(37(21)26)40-4-2)17-7-9-18(10-8-17)27(39)34-22-14-19(11-12-33-22)28(29,30)31/h3,7-12,14-16,20H,1,4-6,13H2,2H3,(H,33,34,39)/t20-/m0/s1.
What are the key properties of 4-[5-ethoxy-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[5-ethoxy-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 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-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 135338094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).