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

C33H30F3N7O4 — CID 71222665

IUPAC4-[8-amino-5-(furan-2-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(-c5ccco5)n34)C2)COC1
InChIInChI=1S/C33H30F3N7O4/c1-32(17-46-18-32)31(45)42-12-2-4-21(16-42)29-41-26(27-28(37)39-15-23(43(27)29)24-5-3-13-47-24)19-6-8-20(9-7-19)30(44)40-25-14-22(10-11-38-25)33(34,35)36/h3,5-11,13-15,21H,2,4,12,16-18H2,1H3,(H2,37,39)(H,38,40,44)/t21-/m1/s1
InChIKeyFWNAENNCHBJSNE-OAQYLSRUSA-N
MW645.64 g/mol
LogP5.65
Rot. Bonds6

About 4-[8-amino-5-(furan-2-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-(furan-2-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 71222665) has the molecular formula C33H30F3N7O4 and a molecular weight of 645.64 g/mol. Its IUPAC name is 4-[8-amino-5-(furan-2-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-(furan-2-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 CID71222665
Molecular FormulaC33H30F3N7O4
Molecular Weight645.64 g/mol
Exact Mass645.23
IUPAC Name4-[8-amino-5-(furan-2-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(-c5ccco5)n34)C2)COC1
InChIInChI=1S/C33H30F3N7O4/c1-32(17-46-18-32)31(45)42-12-2-4-21(16-42)29-41-26(27-28(37)39-15-23(43(27)29)24-5-3-13-47-24)19-6-8-20(9-7-19)30(44)40-25-14-22(10-11-38-25)33(34,35)36/h3,5-11,13-15,21H,2,4,12,16-18H2,1H3,(H2,37,39)(H,38,40,44)/t21-/m1/s1
InChIKeyFWNAENNCHBJSNE-OAQYLSRUSA-N
XLogP5.65
TPSA140.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.64
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-5-(furan-2-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-(furan-2-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 71222665) is 4-[8-amino-5-(furan-2-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-(furan-2-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-(furan-2-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(-c5ccco5)n34)C2)COC1.
What is the InChIKey of 4-[8-amino-5-(furan-2-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 FWNAENNCHBJSNE-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H30F3N7O4/c1-32(17-46-18-32)31(45)42-12-2-4-21(16-42)29-41-26(27-28(37)39-15-23(43(27)29)24-5-3-13-47-24)19-6-8-20(9-7-19)30(44)40-25-14-22(10-11-38-25)33(34,35)36/h3,5-11,13-15,21H,2,4,12,16-18H2,1H3,(H2,37,39)(H,38,40,44)/t21-/m1/s1.
What are the key properties of 4-[8-amino-5-(furan-2-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-(furan-2-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 645.64 g/mol, XLogP of 5.65, 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-(furan-2-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 71222665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).