4-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C34H34F3N7O4 — CID 71223313

IUPAC4-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)ncc(C5=CCOCC5)n34)C2)COC1
InChIInChI=1S/C34H34F3N7O4/c1-33(18-48-19-33)32(46)43-12-2-3-23(17-43)30-42-27(28-29(38)40-16-25(44(28)30)20-9-13-47-14-10-20)21-4-6-22(7-5-21)31(45)41-26-15-24(8-11-39-26)34(35,36)37/h4-9,11,15-16,23H,2-3,10,12-14,17-19H2,1H3,(H2,38,40)(H,39,41,45)/t23-/m1/s1
InChIKeyHXNVRPWMDKIFQI-HSZRJFAPSA-N
MW661.69 g/mol
LogP5.19
Rot. Bonds6

About 4-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71223313) has the molecular formula C34H34F3N7O4 and a molecular weight of 661.69 g/mol. Its IUPAC name is 4-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-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-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71223313
Molecular FormulaC34H34F3N7O4
Molecular Weight661.69 g/mol
Exact Mass661.26
IUPAC Name4-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)ncc(C5=CCOCC5)n34)C2)COC1
InChIInChI=1S/C34H34F3N7O4/c1-33(18-48-19-33)32(46)43-12-2-3-23(17-43)30-42-27(28-29(38)40-16-25(44(28)30)20-9-13-47-14-10-20)21-4-6-22(7-5-21)31(45)41-26-15-24(8-11-39-26)34(35,36)37/h4-9,11,15-16,23H,2-3,10,12-14,17-19H2,1H3,(H2,38,40)(H,39,41,45)/t23-/m1/s1
InChIKeyHXNVRPWMDKIFQI-HSZRJFAPSA-N
XLogP5.19
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.69
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-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-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71223313) is 4-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-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-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-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-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)ncc(C5=CCOCC5)n34)C2)COC1.
What is the InChIKey of 4-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is HXNVRPWMDKIFQI-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H34F3N7O4/c1-33(18-48-19-33)32(46)43-12-2-3-23(17-43)30-42-27(28-29(38)40-16-25(44(28)30)20-9-13-47-14-10-20)21-4-6-22(7-5-21)31(45)41-26-15-24(8-11-39-26)34(35,36)37/h4-9,11,15-16,23H,2-3,10,12-14,17-19H2,1H3,(H2,38,40)(H,39,41,45)/t23-/m1/s1.
What are the key properties of 4-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-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 661.69 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-5-(3,6-dihydro-2H-pyran-4-yl)-3-[(3R)-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 71223313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).