4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C34H30F3N7O4 — CID 162571171

IUPAC4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=Nc1ncc(-c2ccco2)n2c(C3CCCN(C(=O)C4(C)COC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C34H30F3N7O4/c1-33(18-47-19-33)32(46)43-13-3-5-22(17-43)30-42-27(28-29(38-2)40-16-24(44(28)30)25-6-4-14-48-25)20-7-9-21(10-8-20)31(45)41-26-15-23(11-12-39-26)34(35,36)37/h4,6-12,14-16,22H,2-3,5,13,17-19H2,1H3,(H,39,41,45)
InChIKeyZDGLCRMVMUGDJO-UHFFFAOYSA-N
MW657.65 g/mol
LogP6.40
Rot. Bonds7

About 4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 162571171) has the molecular formula C34H30F3N7O4 and a molecular weight of 657.65 g/mol. Its IUPAC name is 4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID162571171
Molecular FormulaC34H30F3N7O4
Molecular Weight657.65 g/mol
Exact Mass657.23
IUPAC Name4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=Nc1ncc(-c2ccco2)n2c(C3CCCN(C(=O)C4(C)COC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C34H30F3N7O4/c1-33(18-47-19-33)32(46)43-13-3-5-22(17-43)30-42-27(28-29(38-2)40-16-24(44(28)30)25-6-4-14-48-25)20-7-9-21(10-8-20)31(45)41-26-15-23(11-12-39-26)34(35,36)37/h4,6-12,14-16,22H,2-3,5,13,17-19H2,1H3,(H,39,41,45)
InChIKeyZDGLCRMVMUGDJO-UHFFFAOYSA-N
XLogP6.40
TPSA127.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.65
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 162571171) is 4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=Nc1ncc(-c2ccco2)n2c(C3CCCN(C(=O)C4(C)COC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ZDGLCRMVMUGDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N7O4/c1-33(18-47-19-33)32(46)43-13-3-5-22(17-43)30-42-27(28-29(38-2)40-16-24(44(28)30)25-6-4-14-48-25)20-7-9-21(10-8-20)31(45)41-26-15-23(11-12-39-26)34(35,36)37/h4,6-12,14-16,22H,2-3,5,13,17-19H2,1H3,(H,39,41,45).
What are the key properties of 4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 657.65 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(furan-2-yl)-8-(methylideneamino)-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 162571171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).