4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C33H30F3N7O2 — CID 89393086

IUPAC4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=C(OCc1ccccc1)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C33H30F3N7O2/c1-21(45-20-22-6-3-2-4-7-22)42-16-5-8-25(19-42)31-41-28(29-30(37)39-15-17-43(29)31)23-9-11-24(12-10-23)32(44)40-27-18-26(13-14-38-27)33(34,35)36/h2-4,6-7,9-15,17-18,25H,1,5,8,16,19-20H2,(H2,37,39)(H,38,40,44)
InChIKeyMDUJCBNGCOMPNM-UHFFFAOYSA-N
MW613.64 g/mol
LogP6.51
Rot. Bonds8

About 4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 89393086) has the molecular formula C33H30F3N7O2 and a molecular weight of 613.64 g/mol. Its IUPAC name is 4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID89393086
Molecular FormulaC33H30F3N7O2
Molecular Weight613.64 g/mol
Exact Mass613.24
IUPAC Name4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=C(OCc1ccccc1)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C33H30F3N7O2/c1-21(45-20-22-6-3-2-4-7-22)42-16-5-8-25(19-42)31-41-28(29-30(37)39-15-17-43(29)31)23-9-11-24(12-10-23)32(44)40-27-18-26(13-14-38-27)33(34,35)36/h2-4,6-7,9-15,17-18,25H,1,5,8,16,19-20H2,(H2,37,39)(H,38,40,44)
InChIKeyMDUJCBNGCOMPNM-UHFFFAOYSA-N
XLogP6.51
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 89393086) is 4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=C(OCc1ccccc1)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of 4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is MDUJCBNGCOMPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O2/c1-21(45-20-22-6-3-2-4-7-22)42-16-5-8-25(19-42)31-41-28(29-30(37)39-15-17-43(29)31)23-9-11-24(12-10-23)32(44)40-27-18-26(13-14-38-27)33(34,35)36/h2-4,6-7,9-15,17-18,25H,1,5,8,16,19-20H2,(H2,37,39)(H,38,40,44).
What are the key properties of 4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 613.64 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[1-(1-phenylmethoxyethenyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 89393086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).