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

C36H34F3N7O3 — CID 89387293

IUPAC4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(/C=C/c4ccccc4)n23)C1
InChIInChI=1S/C36H34F3N7O3/c1-49-19-16-30(47)45-18-5-8-26(22-45)34-44-31(32-33(40)42-21-28(46(32)34)14-9-23-6-3-2-4-7-23)24-10-12-25(13-11-24)35(48)43-29-20-27(15-17-41-29)36(37,38)39/h2-4,6-7,9-15,17,20-21,26H,5,8,16,18-19,22H2,1H3,(H2,40,42)(H,41,43,48)/b14-9+/t26-/m1/s1
InChIKeyDORSPQGRYZKJAO-OYGPHJITSA-N
MW669.71 g/mol
LogP6.56
Rot. Bonds9

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

4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 89387293) has the molecular formula C36H34F3N7O3 and a molecular weight of 669.71 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID89387293
Molecular FormulaC36H34F3N7O3
Molecular Weight669.71 g/mol
Exact Mass669.27
IUPAC Name4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(/C=C/c4ccccc4)n23)C1
InChIInChI=1S/C36H34F3N7O3/c1-49-19-16-30(47)45-18-5-8-26(22-45)34-44-31(32-33(40)42-21-28(46(32)34)14-9-23-6-3-2-4-7-23)24-10-12-25(13-11-24)35(48)43-29-20-27(15-17-41-29)36(37,38)39/h2-4,6-7,9-15,17,20-21,26H,5,8,16,18-19,22H2,1H3,(H2,40,42)(H,41,43,48)/b14-9+/t26-/m1/s1
InChIKeyDORSPQGRYZKJAO-OYGPHJITSA-N
XLogP6.56
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.71
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 89387293) is 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(/C=C/c4ccccc4)n23)C1.
What is the InChIKey of 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is DORSPQGRYZKJAO-OYGPHJITSA-N. The full InChI is InChI=1S/C36H34F3N7O3/c1-49-19-16-30(47)45-18-5-8-26(22-45)34-44-31(32-33(40)42-21-28(46(32)34)14-9-23-6-3-2-4-7-23)24-10-12-25(13-11-24)35(48)43-29-20-27(15-17-41-29)36(37,38)39/h2-4,6-7,9-15,17,20-21,26H,5,8,16,18-19,22H2,1H3,(H2,40,42)(H,41,43,48)/b14-9+/t26-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 669.71 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 89387293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).